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

• ChemBase编号: 701428
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2ncccc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccccn2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H29F3N4O3/c1-16(2)13-30-14-17(20(32)18(15-30)23(34)31-11-7-3-4-8-12-31)22(33)29-21(24(25,26)27)19-9-5-6-10-28-19/h5-6,9-10,14-16,21H,3-4,7-8,11-13H2,1-2H3,(H,29,33)
• InChIKey: NDCJSLSCRXXIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.421075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1747854
• LogD (pH = 7.4): 3.1792405
• Log P: 3.1829917
• 摩尔折射率: 121.0103 cm^3
• 极化性: 45.38805 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.77
• LOG S: -6.16
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5