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

• ChemBase编号: 369800
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C26H27FN2O4/c1-18-5-3-4-6-20(18)16-28-12-11-22-25(26(31)32-2)23(15-24(30)29(22)14-13-28)33-17-19-7-9-21(27)10-8-19/h3-10,15H,11-14,16-17H2,1-2H3
• InChIKey: VZYXCNXQQXGQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(4-fluorophenyl)methoxy]-3-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(4-fluorobenzyl)oxy]-3-(2-methylbenzyl)-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): 1.1339114
• LogD (pH = 7.4): 2.9007328
• Log P: 3.6260467
• 摩尔折射率: 126.8226 cm^3
• 极化性: 47.535427 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.45
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6