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

• ChemBase编号: 839651
• 分子式: C23H28F3N3O4
• 平均质量: 467.4813296
• 单一同位素质量: 467.20319105
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2occc2)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(C(F)(F)F)c2ccco2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H28F3N3O4/c1-15(2)12-28-13-16(21(31)27-20(23(24,25)26)18-8-7-11-33-18)19(30)17(14-28)22(32)29-9-5-3-4-6-10-29/h7-8,11,13-15,20H,3-6,9-10,12H2,1-2H3,(H,27,31)
• InChIKey: CFXHKNWBGBQCOE-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-(furan-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-(furan-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.241536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.227179
• LogD (pH = 7.4): 3.221752
• Log P: 3.2272499
• 摩尔折射率: 116.0052 cm^3
• 极化性: 43.22876 Å^3
• 极化表面积: 82.86 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: 2.44
• LOG S: -5.85
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5