N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 826766
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1cscc1
• InChI: InChI=1S/C16H20N2O3S/c1-11-8-12(2)17-15(19)14(11)16(20)18(5-6-21-3)9-13-4-7-22-10-13/h4,7-8,10H,5-6,9H2,1-3H3,(H,17,19)
• InChIKey: WLXYKRBQHQYVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1478866
• LogD (pH = 7.4): 1.1477987
• Log P: 1.1478881
• 摩尔折射率: 88.5982 cm^3
• 极化性: 33.002365 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: 1.0
• LOG S: -2.39
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6