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

• ChemBase编号: 382887
• 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)C(CC)C)C(=O)NCCc1nc2c([nH]1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2nc3c([nH]2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-3-18(2)31-16-19(24(32)20(17-31)26(34)30-14-8-4-5-9-15-30)25(33)27-13-12-23-28-21-10-6-7-11-22(21)29-23/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3,(H,27,33)(H,28,29)
• InChIKey: BQFRHRIBPAVNST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.573472
• LogD (pH = 7.4): 2.7963336
• Log P: 2.8001795
• 摩尔折射率: 131.3781 cm^3
• 极化性: 51.317123 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: 1.43
• LOG S: -6.59
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6