5-(azepane-1-carbonyl)-1-(butan-2-yl)-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 326075
• 分子式: C19H26F3N3O3
• 平均质量: 401.4232496
• 单一同位素质量: 401.19262637
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC(F)(F)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C19H26F3N3O3/c1-3-13(2)25-10-14(17(27)23-12-19(20,21)22)16(26)15(11-25)18(28)24-8-6-4-5-7-9-24/h10-11,13H,3-9,12H2,1-2H3,(H,23,27)
• InChIKey: OYCNVLARAVOUGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.037068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.434353
• LogD (pH = 7.4): 2.4334788
• Log P: 2.434365
• 摩尔折射率: 99.2787 cm^3
• 极化性: 36.773323 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.83
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4