5-chloro-N-(2-hydroxyethyl)-4,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 534243
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19ClN2O3S/c1-9-4-5-12(23-9)8-19(6-7-20)16(22)13-10(2)14(17)11(3)18-15(13)21/h4-5,20H,6-8H2,1-3H3,(H,18,21)
• InChIKey: FEPJWEOUGGQNFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.791632
• LogD (pH = 7.4): 1.7896069
• Log P: 1.7916582
• 摩尔折射率: 93.4036 cm^3
• 极化性: 34.741657 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5