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

• ChemBase编号: 402099
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)cc(n(c1=O)CC)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2O3S/c1-5-20-13(3)10-12(2)16(18(20)23)17(22)19(8-9-21)11-15-7-6-14(4)24-15/h6-7,10,21H,5,8-9,11H2,1-4H3
• InChIKey: CWTQHOBABQKNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-4,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxyethyl)-4,6-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-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: 15.572905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8635454
• LogD (pH = 7.4): 1.8635458
• Log P: 1.8635458
• 摩尔折射率: 98.3327 cm^3
• 极化性: 36.526318 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6