1-ethyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 782233
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C20H26N2O3/c1-5-22-15(4)12-14(3)18(20(22)25)19(24)21-17(10-11-23)16-8-6-13(2)7-9-16/h6-9,12,17,23H,5,10-11H2,1-4H3,(H,21,24)
• InChIKey: GKLVZHKWHCXHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.977264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7142755
• LogD (pH = 7.4): 1.7142756
• Log P: 1.7142757
• 摩尔折射率: 101.0666 cm^3
• 极化性: 37.8535 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6