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

• ChemBase编号: 609697
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(c1ccc(cc1)C(C)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)14-4-6-15(7-5-14)17(10-11-22)20-19(24)16-8-9-18(23)21(3)12-16/h4-9,12-13,17,22H,10-11H2,1-3H3,(H,20,24)
• InChIKey: OOWDMLYFAWEFLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4914316
• LogD (pH = 7.4): 1.4914323
• Log P: 1.4914323
• 摩尔折射率: 95.2914 cm^3
• 极化性: 36.01086 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: 1.39
• LOG S: -2.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6