3-(5-acetylthiophene-2-carbonyl)-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: 544106
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sc(cc1)C(=O)C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H29N3O5S/c1-14(2)7-9-24-22(29)21-16-8-10-25(11-12-26(16)20(28)13-17(21)31-4)23(30)19-6-5-18(32-19)15(3)27/h5-6,13-14H,7-12H2,1-4H3,(H,24,29)
• InChIKey: IXHCVJGHCWSRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-acetylthiophene-2-carbonyl)-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-(5-acetylthiophene-2-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(5-acetyl-2-thienyl)carbonyl]-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: 14.44709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8534371
• LogD (pH = 7.4): 0.8534383
• Log P: 0.8534384
• 摩尔折射率: 124.7303 cm^3
• 极化性: 46.302017 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.03
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 5