N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 721232
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1c(C)cc([nH]c1=O)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-10-7-11(2)19-16(22)15(10)17(23)20-14(9-21)8-12-3-5-13(18)6-4-12/h3-7,14,21H,8-9H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: QAPYIQUURIGPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.031377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4531152
• LogD (pH = 7.4): 1.4530265
• Log P: 1.4531165
• 摩尔折射率: 91.0745 cm^3
• 极化性: 34.299053 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: 1.41
• LOG S: -2.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5