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

• ChemBase编号: 853588
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCCc1cnccc1
• Canonical SMILES: CCc1c(C)scc1C(=O)NCCc1cccnc1
• InChI: InChI=1S/C15H18N2OS/c1-3-13-11(2)19-10-14(13)15(18)17-8-6-12-5-4-7-16-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
• InChIKey: WUYBCNWBUXVEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.332939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1364255
• LogD (pH = 7.4): 3.2260113
• Log P: 3.2273169
• 摩尔折射率: 79.0481 cm^3
• 极化性: 29.55969 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: 2.44
• LOG S: -4.92
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4