N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 708493
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H26N2O3/c1-12(2)15-5-7-16(8-6-15)18(9-10-23)22-20(25)17-11-13(3)14(4)21-19(17)24/h5-8,11-12,18,23H,9-10H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: USOSGXJXBBLOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.865378
• LogD (pH = 7.4): 1.8652835
• Log P: 1.8653795
• 摩尔折射率: 100.5709 cm^3
• 极化性: 37.85183 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6