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

• ChemBase编号: 494069
• 分子式: C23H27F2N3O5
• 平均质量: 463.4743864
• 单一同位素质量: 463.19187742
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(cc(c1)F)F)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H27F2N3O5/c1-26(2)6-4-10-33-19-14-20(29)28-9-8-27(7-5-18(28)21(19)23(31)32-3)22(30)15-11-16(24)13-17(25)12-15/h11-14H,4-10H2,1-3H3
• InChIKey: FVDWTTBUDNKWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,5-difluorobenzoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,5-difluorobenzoyl)-9-[3-(dimethylamino)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,5-difluorobenzoyl)-9-[3-(dimethylamino)propoxy]-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): -2.404893
• LogD (pH = 7.4): -1.0791212
• Log P: 0.966054
• 摩尔折射率: 120.5988 cm^3
• 极化性: 44.369144 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: 1.84
• LOG S: -3.35
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6