5-acetyl-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 834915
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CC)C)sc(cc1)C(=O)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(s1)C(=O)C)Cc1cccnc1)C
• InChI: InChI=1S/C17H20N2O2S/c1-4-12(2)19(11-14-6-5-9-18-10-14)17(21)16-8-7-15(22-16)13(3)20/h5-10,12H,4,11H2,1-3H3
• InChIKey: LXGHNRWVTIOSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(sec-butyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.684689
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6046603
• LogD (pH = 7.4): 2.6759033
• Log P: 2.6769125
• 摩尔折射率: 88.1537 cm^3
• 极化性: 33.489117 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.0
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6