4-ethyl-5-methyl-N-[1-(pyridin-2-yl)propyl]thiophene-3-carboxamide

• ChemBase编号: 601614
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(C(=O)NC(c2ncccc2)CC)c(c(sc1)C)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)c1csc(c1CC)C
• InChI: InChI=1S/C16H20N2OS/c1-4-12-11(3)20-10-13(12)16(19)18-14(5-2)15-8-6-7-9-17-15/h6-10,14H,4-5H2,1-3H3,(H,18,19)
• InChIKey: SOUJDOHVNMWURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-[1-(pyridin-2-yl)propyl]thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-5-methyl-N-[1-(pyridin-2-yl)propyl]thiophene-3-carboxamide
• 别名: 4-ethyl-5-methyl-N-(1-pyridin-2-ylpropyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.287838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.096934
• LogD (pH = 7.4): 4.1112285
• Log P: 4.1114144
• 摩尔折射率: 82.7888 cm^3
• 极化性: 31.398277 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.04
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5