methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 548916
• 分子式: C22H24N2O7
• 平均质量: 428.43516
• 单一同位素质量: 428.15835112
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3c(OCO3)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O7/c1-13(2)31-18-11-19(25)24-9-8-23(7-6-15(24)20(18)22(27)28-3)21(26)14-4-5-16-17(10-14)30-12-29-16/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: FJOLEQVXQCGYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2H-1,3-benzodioxole-5-carbonyl)-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylcarbonyl)-9-isopropoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99866223
• LogD (pH = 7.4): 0.99866235
• Log P: 0.99866235
• 摩尔折射率: 112.2158 cm^3
• 极化性: 42.241653 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.33
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3