methyl 3-(5-methoxy-5-oxopentanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 391183
• 分子式: C25H31N3O7
• 平均质量: 485.52954
• 单一同位素质量: 485.21620035
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCC(=O)OC)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)CCCC(=O)OC
• InChI: InChI=1S/C25H31N3O7/c1-33-23(31)7-3-6-21(29)27-13-10-19-24(25(32)34-2)20(17-22(30)28(19)15-14-27)35-16-4-5-18-8-11-26-12-9-18/h8-9,11-12,17H,3-7,10,13-16H2,1-2H3
• InChIKey: RWSVVVVVZCDNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5-methoxy-5-oxopentanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-methoxy-5-oxopentanoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(5-methoxy-5-oxopentanoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.057246875
• LogD (pH = 7.4): 0.39556256
• Log P: 0.40322748
• 摩尔折射率: 128.6861 cm^3
• 极化性: 48.974213 Å^3
• 极化表面积: 115.34 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.96
• 极化表面积: 117.03 Å^2
• 可自由旋转的化学键: 10