6-ethyl-N,1,5-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 464589
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-5-14-11(2)8-13(16(20)18(14)4)15(19)17(3)9-12-6-7-21-10-12/h6-8,10H,5,9H2,1-4H3
• InChIKey: FTMYEKLMDCAFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9410617
• LogD (pH = 7.4): 1.941062
• Log P: 1.941062
• 摩尔折射率: 86.9754 cm^3
• 极化性: 32.287415 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.04
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4