C38H37N3o8 net tawiisd
Kaai fysike eigenskippen | Wearde | Betingst |
Molekulêr gewicht | 663.72 | - |
Tichtheid (foarsizze) | 1.304 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr |
PKA (foarsizze) | 8.27 ± 0.10 | Meast Acidic Temp: 25 ° C |
Kanonyske glimkes o = c1nc (= o) n (c = c1c (= o) ncc = cc = cc = c (cc = c = c = c = c (cc = c (oc) c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = c = C6)
Isomeryske glimkes
C (oc [c @ h] 1O [c @ h] (c [c @@ h] 1o) n2c = c (c (cc = c = c = c = c = c = c (cv = c = c = c = c = c = c = c = c6 = cc = c 6
Inchi
Inchi = 1s / c38h37n3o8 / c1-46-29-13-13-27 (14-18-29-6-24 (26-11-9-6-26,28-12-26,28-15-19-6 (47-2 38-30) 48-24-33-32 (42) 21-34 (49-33) 4 1-23-31 (36 (44) 40-37 (41) 45) 35 (43) 39-22-25-5-3-3-10-235-,44,42h2,1-21, (H, 39,4,45) (H, 40,44,45) / T32-
, 33 +, 34 + / M0 / S1
Inchi-kaai
Nzbgrvlzisur-lbfzijhgsa-n
Eigenskippen beskikber |
Biologysk |
Eigenskippen beskikber |
Gemysk |
Densheid |
Lipinski |
Struktuer relatearre |
Biologysk
Besit | Wearde | Betingst | Boarne |
Bioconcentration Factor | 5250 | pH 1; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 5250 | pH 2; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 5260 | pH 3; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 5260 | pH 4; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 5250 | pH 5; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 5200 | pH 6; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 4720 | pH 7; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 2460 | pH 8; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 466 | pH 9; Temp: 25 ° C | (1) ACD |
Bioconcentration Factor | 96.9 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Gemysk
Besit | Wearde | Betingst | Boarne |
Koc | 16000 | pH 1; Temp: 25 ° C | (1) ACD |
Koc | 16000 | pH 2; Temp: 25 ° C | (1) ACD |
Koc | 16000 | pH 3; Temp: 25 ° C | (1) ACD |
Koc | 16000 | pH 4; Temp: 25 ° C | (1) ACD |
Koc | 16000 | pH 5; Temp: 25 ° C | (1) ACD |
Koc | 15800 | pH 6; Temp: 25 ° C | (1) ACD |
Koc | 14400 | pH 7; Temp: 25 ° C | (1) ACD |
Koc | 7510 | pH 8; Temp: 25 ° C | (1) ACD |
Koc | 1420 | pH 9; Temp: 25 ° C | (1) ACD |
Koc | 296 | pH 10; Temp: 25 ° C | (1) ACD |
Logd | 5.20 | pH 1; Temp: 25 ° C | (1) ACD |
Logd | 5.20 | pH 2; Temp: 25 ° C | (1) ACD |
Logd | 5.20 | pH 3; Temp: 25 ° C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Logd | 5.20 | pH 4; Temp: 25 ° C | (1) ACD |
Logd | 5.20 | pH 5; Temp: 25 ° C | (1) ACD |
Logd | 5.19 | pH 6; Temp: 25 ° C | (1) ACD |
Logd | 5.15 | pH 7; Temp: 25 ° C | (1) ACD |
Logd | 4.87 | pH 8; Temp: 25 ° C | (1) ACD |
Logd | 4.15 | pH 9; Temp: 25 ° C | (1) ACD |
Logd | 3.46 | pH 10; Temp: 25 ° C | (1) ACD |
Logp | 5.198 ± 0.644 | Temp: 25 ° C | (1) ACD |
Massa intrinsike oplosmiddel | 9.3 x 10-6 g / l | Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 1; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 2; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 3; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 4; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 5; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 9.3 x 10-6 g / l | pH 6; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 1.1 x 10-5 g / l | pH 7; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 2.0 x 10-5 g / l | pH 8; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 1.1 X 10-4 G / L | pH 9; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 5.1 x 10-4 G / L | pH 10; Temp: 25 ° C | (1) ACD |
Massa-oplosberens | 1.1 x 10-5 g / l | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
Molêre yntrinsike oplosmiddel | 1,4 x 10-8 Mol / L | Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 1; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 2; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 3; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 4; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 5; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1,4 x 10-8 Mol / L | pH 6; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1.6 x 10-8 mol / l | pH 7; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 3.0 x 10-8 Mol / L | pH 8; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1.6 x 10-7 Mol / L | pH 9; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 7,7 x 10-7 mol / l | pH 10; Temp: 25 ° C | (1) ACD |
Milarlabiliteit | 1.6 x 10-8 mol / l | Unbuffered wetter Ph 7.00; Temp: 25 ° C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Molekulêr gewicht | 663.72 | ||
pka | 8.27 ± 0.10 | Meast Acidic Temp: 25 ° C | (1) ACD |
pka | -1.66 ± 0.20 | Meast basic temp: 25 ° C | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Densheid
Besit | Wearde | Betingst | Boarne |
Densheid | 1.304 ± 0,06 G / CM3 | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
Molar volume | 508.6 ± 3.0 cm3 / Mol | Temp: 20 ° C; Parse: 760 Torr | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Lipinski
Besit | Wearde | Betingst | Boarne |
Frij rotatbere bonnen | 13 | (1) ACD | |
H akseptearders | 11 | (1) ACD | |
H Donors | 3 | (1) ACD | |
H Donor / akseptearje SUM | 14 | (1) ACD | |
Logp | 5.198 ± 0.644 | Temp: 25 ° C | (1) ACD |
Molekulêr gewicht | 663.72 |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Struktuer relatearre
Besit | Wearde | Betingst | Boarne |
Polar oerflak | 136 A2 | (1) ACD |
(1) Berekkene mei avansearre Chemy Untwikkeling (ACD / Labs) Software V11.02 (© 1994-2023 ACD / Labs)
Spectra te krijen
1h nmr
13C NMR