2-(5-acetylthiophen-3-yl)-N-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 562820
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-15(23)19-11-16(14-25-19)12-20(24)22(18-8-3-2-4-9-18)13-17-7-5-6-10-21-17/h5-7,10-11,14,18H,2-4,8-9,12-13H2,1H3
• InChIKey: PKOBMZSDPYOBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.091802
• LogD (pH = 7.4): 3.1092482
• Log P: 3.1094756
• 摩尔折射率: 99.2216 cm^3
• 极化性: 38.47674 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: 2.37
• LOG S: -2.52
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6