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

• ChemBase编号: 643008
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O7/c1-15(2)33-20-13-22(28)26-11-10-25(9-8-17(26)23(20)24(29)30-3)21(27)7-5-16-4-6-18-19(12-16)32-14-31-18/h4,6,12-13,15H,5,7-11,14H2,1-3H3
• InChIKey: RWKHLBMCFLEZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-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-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(1,3-benzodioxol-5-yl)propanoyl]-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): 1.4233962
• LogD (pH = 7.4): 1.4233963
• Log P: 1.4233963
• 摩尔折射率: 120.8682 cm^3
• 极化性: 46.109737 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.58
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 5