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

• ChemBase编号: 478626
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-11-5-8-23-14(11)10-19(6-7-22-4)17(21)15-12(2)9-13(3)18-16(15)20/h5,8-9H,6-7,10H2,1-4H3,(H,18,20)
• InChIKey: IWSLATFFFGVIGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7937475
• LogD (pH = 7.4): 1.7936594
• Log P: 1.7937489
• 摩尔折射率: 93.4235 cm^3
• 极化性: 34.758175 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.83
• LOG S: -3.2
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6