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

• ChemBase编号: 393845
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)c(C(=O)NC(c2nc3c([nH]2)ccc(c3)C)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2nc3c([nH]2)ccc(c3)C)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C27H35N5O3/c1-17(2)14-31-15-20(24(33)21(16-31)27(35)32-11-7-5-6-8-12-32)26(34)28-19(4)25-29-22-10-9-18(3)13-23(22)30-25/h9-10,13,15-17,19H,5-8,11-12,14H2,1-4H3,(H,28,34)(H,29,30)
• InChIKey: ZSLZESVMJXXRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.654362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.34947
• LogD (pH = 7.4): 3.5894995
• Log P: 3.59375
• 摩尔折射率: 136.2666 cm^3
• 极化性: 53.078503 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: 2.43
• LOG S: -7.33
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5