5-(azepane-1-carbonyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 767657
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2c([nH]1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3c([nH]2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H31N5O3/c1-17(2)14-29-15-18(23(31)19(16-29)25(33)30-11-7-3-4-8-12-30)24(32)26-13-22-27-20-9-5-6-10-21(20)28-22/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: AJVMCYGOXUGHFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.385732
• LogD (pH = 7.4): 2.5096745
• Log P: 2.5115645
• 摩尔折射率: 126.7315 cm^3
• 极化性: 49.47464 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -6.3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5