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

• ChemBase编号: 462943
• 分子式: C23H28FN3O5
• 平均质量: 445.4839232
• 单一同位素质量: 445.20129923
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O5/c1-25(2)10-4-14-32-19-15-20(28)27-13-12-26(11-9-18(27)21(19)23(30)31-3)22(29)16-5-7-17(24)8-6-16/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: MZEPEXIFOXCENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-3-(4-fluorobenzoyl)-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): -2.547595
• LogD (pH = 7.4): -1.2218231
• Log P: 0.8233521
• 摩尔折射率: 120.3824 cm^3
• 极化性: 44.618084 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.96
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6