N,N,2-triethyl-6-methyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 665371
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1CC)Cc1cccs1)C)CC
• InChI: InChI=1S/C18H24N2O2S/c1-5-15-17(18(22)19(6-2)7-3)16(21)11-13(4)20(15)12-14-9-8-10-23-14/h8-11H,5-7,12H2,1-4H3
• InChIKey: WTEMGLNEJSFPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1620896
• LogD (pH = 7.4): 3.1620903
• Log P: 3.1620903
• 摩尔折射率: 97.7629 cm^3
• 极化性: 35.967255 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.29
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3