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

• ChemBase编号: 431409
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCOC)cc(=O)[nH]c(c1)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1sccc1C
• InChI: InChI=1S/C16H20N2O3S/c1-11-4-7-22-14(11)10-18(5-6-21-3)16(20)13-8-12(2)17-15(19)9-13/h4,7-9H,5-6,10H2,1-3H3,(H,17,19)
• InChIKey: BBEZNLRXWCUHAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3981962
• LogD (pH = 7.4): 1.398094
• Log P: 1.3981984
• 摩尔折射率: 89.0664 cm^3
• 极化性: 32.923615 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: 1.33
• LOG S: -2.67
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6