5-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 754144
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)N(CCOc2c(cc(cc2)C)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C17H19ClN2O3/c1-11-4-5-15(12(2)8-11)23-7-6-20(3)17(22)13-9-14(18)16(21)19-10-13/h4-5,8-10H,6-7H2,1-3H3,(H,19,21)
• InChIKey: TZUSGTFWCGVVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4239333
• LogD (pH = 7.4): 2.4185205
• Log P: 2.4240034
• 摩尔折射率: 91.086 cm^3
• 极化性: 34.182594 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.43
• LOG S: -3.72
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5