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

• ChemBase编号: 378257
• 分子式: C26H26F2N2O4
• 平均质量: 468.4924464
• 单一同位素质量: 468.18606376
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H26F2N2O4/c1-33-26(32)25-22-10-12-29(17-18-6-8-20(27)9-7-18)13-14-30(22)24(31)16-23(25)34-15-11-19-4-2-3-5-21(19)28/h2-9,16H,10-15,17H2,1H3
• InChIKey: RJQGNWIGGGWGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluorobenzyl)-9-[2-(2-fluorophenyl)ethoxy]-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): 1.8799424
• LogD (pH = 7.4): 3.3463397
• Log P: 3.5439885
• 摩尔折射率: 126.7528 cm^3
• 极化性: 47.241943 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: 4.62
• LOG S: -4.83
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7