5-(azepane-1-carbonyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 471986
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2c(n1C)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3c(n2C)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-18(2)15-30-16-19(24(32)20(17-30)26(34)31-12-8-4-5-9-13-31)25(33)27-14-23-28-21-10-6-7-11-22(21)29(23)3/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3,(H,27,33)
• InChIKey: VQHZWAMEIHYQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.271479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6408799
• LogD (pH = 7.4): 2.733903
• Log P: 2.7352405
• 摩尔折射率: 131.6282 cm^3
• 极化性: 51.235565 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -6.11
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5