2-(5-acetylthiophen-3-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide

• ChemBase编号: 450732
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: c1(scc(c1)CC(=O)NCC1=CCCCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H19NO2S/c1-11(17)14-7-13(10-19-14)8-15(18)16-9-12-5-3-2-4-6-12/h5,7,10H,2-4,6,8-9H2,1H3,(H,16,18)
• InChIKey: PBHQQEVQEDJZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(cyclohex-1-en-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.737011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.284914
• LogD (pH = 7.4): 2.284914
• Log P: 2.284914
• 摩尔折射率: 77.8952 cm^3
• 极化性: 29.546515 Å^3
• 极化表面积: 46.17 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: 1
• Log P: 2.07
• LOG S: -2.99
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5