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

• ChemBase编号: 407815
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C23H31N3O4/c1-17(2)16-25-10-8-19-22(23(28)29-3)20(14-21(27)26(19)12-11-25)30-13-5-7-18-6-4-9-24-15-18/h4,6,9,14-15,17H,5,7-8,10-13,16H2,1-3H3
• InChIKey: FJVMJYYDUUCSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropyl)-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-isobutyl-7-oxo-9-[3-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74515224
• LogD (pH = 7.4): 1.2932769
• Log P: 2.0053108
• 摩尔折射率: 117.8957 cm^3
• 极化性: 44.7596 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7