N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 833442
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: C(=O)(N(Cc1cc(OCC=C)ccc1)CC)CC1CCC(=O)CC1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)CC1CCC(=O)CC1)CC
• InChI: InChI=1S/C20H27NO3/c1-3-12-24-19-7-5-6-17(13-19)15-21(4-2)20(23)14-16-8-10-18(22)11-9-16/h3,5-7,13,16H,1,4,8-12,14-15H2,2H3
• InChIKey: LCGJDKDZSWDXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(4-oxocyclohexyl)-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-2-(4-oxocyclohexyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.194809
• LogD (pH = 7.4): 3.1948094
• Log P: 3.1948094
• 摩尔折射率: 95.6651 cm^3
• 极化性: 37.092335 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8