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

• ChemBase编号: 412463
• 分子式: C24H23N3O6S
• 平均质量: 481.52092
• 单一同位素质量: 481.13075647
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cscc1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C24H23N3O6S/c1-31-20-11-21(28)27-8-7-26(24(30)16-5-9-34-13-16)6-4-17(27)22(20)23(29)25-12-15-2-3-18-19(10-15)33-14-32-18/h2-3,5,9-11,13H,4,6-8,12,14H2,1H3,(H,25,29)
• InChIKey: BOHAYWWBIDTLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7676997
• LogD (pH = 7.4): 0.76770043
• Log P: 0.7677005
• 摩尔折射率: 126.7166 cm^3
• 极化性: 47.260925 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.53
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4