N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,3-dimethylbutanoyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 335921
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(C)(C)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C25H31N3O6/c1-25(2,3)13-22(30)27-8-7-17-23(20(32-4)12-21(29)28(17)10-9-27)24(31)26-14-16-5-6-18-19(11-16)34-15-33-18/h5-6,11-12H,7-10,13-15H2,1-4H3,(H,26,31)
• InChIKey: XYVJAYZRJBOHJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,3-dimethylbutanoyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,3-dimethylbutanoyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,3-dimethylbutanoyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.610447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8652537
• LogD (pH = 7.4): 0.8652548
• Log P: 0.8652548
• 摩尔折射率: 127.1919 cm^3
• 极化性: 48.368088 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.53
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5