methyl 9-[(4-fluorophenyl)methoxy]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 501364
• 分子式: C26H27FN2O4S
• 平均质量: 482.5669832
• 单一同位素质量: 482.16755657
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C26H27FN2O4S/c1-32-26(31)25-22-11-12-28(16-18-5-9-21(34-2)10-6-18)13-14-29(22)24(30)15-23(25)33-17-19-3-7-20(27)8-4-19/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: XGMVSGQRMWDPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(4-fluorophenyl)methoxy]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-[4-(methylthio)benzyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9112791
• LogD (pH = 7.4): 3.4724014
• Log P: 3.7408423
• 摩尔折射率: 134.5403 cm^3
• 极化性: 50.656548 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.78
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6