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

• ChemBase编号: 503727
• 分子式: C27H27FN2O6
• 平均质量: 494.5114832
• 单一同位素质量: 494.18531481
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(C(=O)OC)cc1)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H27FN2O6/c1-34-26(32)20-7-3-18(4-8-20)16-29-12-11-22-25(27(33)35-2)23(15-24(31)30(22)14-13-29)36-17-19-5-9-21(28)10-6-19/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: ULKFNZDTKNBCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-{[4-(methoxycarbonyl)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-(methoxycarbonyl)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-(methoxycarbonyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2556111
• LogD (pH = 7.4): 2.8325834
• Log P: 3.1161022
• 摩尔折射率: 133.8067 cm^3
• 极化性: 50.23376 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.45
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7