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

• ChemBase编号: 388189
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(C)(C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C25H32N2O5/c1-25(2,3)24(30)26-13-12-19-22(23(29)31-4)20(17-21(28)27(19)15-14-26)32-16-8-11-18-9-6-5-7-10-18/h5-7,9-10,17H,8,11-16H2,1-4H3
• InChIKey: ARUZZDWDKAIXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,2-dimethylpropanoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,2-dimethylpropanoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,2-dimethylpropanoyl)-7-oxo-9-(3-phenylpropoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.00511
• LogD (pH = 7.4): 3.005111
• Log P: 3.005111
• 摩尔折射率: 124.282 cm^3
• 极化性: 47.18852 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7