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

• ChemBase编号: 603833
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33N3O6/c1-17(2)8-10-27-26(32)25-19-9-11-28(12-13-29(19)24(31)15-22(25)33-3)23(30)7-5-18-4-6-20-21(14-18)35-16-34-20/h4,6,14-15,17H,5,7-13,16H2,1-3H3,(H,27,32)
• InChIKey: KODYABPQUPVXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[3-(1,3-benzodioxol-5-yl)propanoyl]-9-methoxy-N-(3-methylbutyl)-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: 15.403545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2984362
• LogD (pH = 7.4): 1.2984376
• Log P: 1.2984376
• 摩尔折射率: 132.0728 cm^3
• 极化性: 50.204388 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.69
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6