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

• ChemBase编号: 426820
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: c12c(c(cc(=O)n1CCN(Cc1[nH]c3c(c1)cccc3)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H28FN3O4/c1-35-28(34)27-24-10-12-31(18-21-16-20-7-3-5-9-23(20)30-21)13-14-32(24)26(33)17-25(27)36-15-11-19-6-2-4-8-22(19)29/h2-9,16-17,30H,10-15,18H2,1H3
• InChIKey: RQMIYQSKXXEEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-2-ylmethyl)-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-(1H-indol-2-ylmethyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-2-ylmethyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 15.660708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5233347
• LogD (pH = 7.4): 3.1181064
• Log P: 3.4200497
• 摩尔折射率: 137.5004 cm^3
• 极化性: 52.728756 Å^3
• 极化表面积: 74.87 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: 1
• Log P: 4.47
• LOG S: -5.91
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 7