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

• ChemBase编号: 862592
• 分子式: C26H32ClN5O3
• 平均质量: 498.01698
• 单一同位素质量: 497.21936759
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H32ClN5O3/c1-17(2)14-31-15-19(24(33)20(16-31)26(35)32-11-5-3-4-6-12-32)25(34)28-10-9-23-29-21-8-7-18(27)13-22(21)30-23/h7-8,13,15-17H,3-6,9-12,14H2,1-2H3,(H,28,34)(H,29,30)
• InChIKey: PSLAPNSMSWVWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.704197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2004726
• LogD (pH = 7.4): 3.3502781
• Log P: 3.3526218
• 摩尔折射率: 136.2357 cm^3
• 极化性: 53.19292 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -7.62
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6