5-chloro-N-[(3-methylphenyl)methyl]-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 526284
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1c[nH]c(=O)c(c1)Cl)C(C)C
• InChI: InChI=1S/C17H19ClN2O2/c1-11(2)20(10-13-6-4-5-12(3)7-13)17(22)14-8-15(18)16(21)19-9-14/h4-9,11H,10H2,1-3H3,(H,19,21)
• InChIKey: NAQKOCOACSPYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3-methylphenyl)methyl]-6-oxo-N-(propan-2-yl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-isopropyl-N-[(3-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-isopropyl-N-(3-methylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.24253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.764318
• LogD (pH = 7.4): 2.758903
• Log P: 2.7643883
• 摩尔折射率: 89.2726 cm^3
• 极化性: 33.555172 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.83
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4