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

• ChemBase编号: 764058
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H20N2O3S/c1-14-7-8-16(26-14)13-22(11-12-23)20(25)17-9-10-18(21-19(17)24)15-5-3-2-4-6-15/h2-10,23H,11-13H2,1H3,(H,21,24)
• InChIKey: KMFLBKGPJZKNAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1355226
• LogD (pH = 7.4): 2.1347811
• Log P: 2.1355324
• 摩尔折射率: 104.2694 cm^3
• 极化性: 38.80997 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6