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

• ChemBase编号: 573706
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C16H20N2OS/c1-4-5-15-10-14(11-20-15)16(19)18(3)12(2)13-6-8-17-9-7-13/h6-12H,4-5H2,1-3H3
• InChIKey: GGLQDTWAWQBWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4018362
• LogD (pH = 7.4): 3.5084584
• Log P: 3.510054
• 摩尔折射率: 83.0914 cm^3
• 极化性: 31.480913 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.71
• LOG S: -2.32
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5