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

• ChemBase编号: 344369
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c(n1C)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2nc3c(n2C)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N5O3/c1-19(2)16-31-17-20(25(33)21(18-31)27(35)32-14-8-4-5-9-15-32)26(34)28-13-12-24-29-22-10-6-7-11-23(22)30(24)3/h6-7,10-11,17-19H,4-5,8-9,12-16H2,1-3H3,(H,28,34)
• InChIKey: LPXGMGCTMAFBFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7970214
• LogD (pH = 7.4): 2.9694922
• Log P: 2.9722533
• 摩尔折射率: 136.3276 cm^3
• 极化性: 53.078243 Å^3
• 极化表面积: 87.54 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: 1.54
• LOG S: -6.64
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6