5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 579860
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-11-16(13-24-18)19(23)21(17-5-3-2-4-6-17)12-15-7-9-20-10-8-15/h7-11,13,17H,2-6,12H2,1H3
• InChIKey: WPFSLMLRUODKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-cyclohexyl-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9382408
• LogD (pH = 7.4): 3.0462189
• Log P: 3.0478384
• 摩尔折射率: 95.6924 cm^3
• 极化性: 36.43617 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.56
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5