5-acetyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]thiophene-3-carboxamide

• ChemBase编号: 345674
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)cc(sc1)C(=O)C
• Canonical SMILES: CCCCC(N(C(=O)c1csc(c1)C(=O)C)C)c1cccnc1
• InChI: InChI=1S/C18H22N2O2S/c1-4-5-8-16(14-7-6-9-19-11-14)20(3)18(22)15-10-17(13(2)21)23-12-15/h6-7,9-12,16H,4-5,8H2,1-3H3
• InChIKey: LAGWWIVNHOJNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-methyl-N-(1-pyridin-3-ylpentyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763359
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0082054
• LogD (pH = 7.4): 3.0758495
• Log P: 3.0768025
• 摩尔折射率: 92.823 cm^3
• 极化性: 35.321293 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.37
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7