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

• ChemBase编号: 623726
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H21ClN2O3/c1-10-4-6-13(7-5-10)14(8-9-22)21-18(24)15-11(2)16(19)12(3)20-17(15)23/h4-7,14,22H,8-9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: DNLHLBXOBWWJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-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: 9.672529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6423621
• LogD (pH = 7.4): 1.64034
• Log P: 1.6423881
• 摩尔折射率: 96.1375 cm^3
• 极化性: 36.026573 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5