2-ethyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine

• ChemBase编号: 557707
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)C(CCC1)CC
• Canonical SMILES: CCC1CCCN1C(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H23NO2/c1-4-15-6-5-11-18(15)17(19)14-7-9-16(10-8-14)20-12-13(2)3/h7-10,15H,2,4-6,11-12H2,1,3H3
• InChIKey: QGYPNCVWHRPSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine
• IUPAC传统名: 2-ethyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine
• 别名: 2-ethyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4330728
• LogD (pH = 7.4): 3.433073
• Log P: 3.433073
• 摩尔折射率: 81.3215 cm^3
• 极化性: 31.281694 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 3.68
• LOG S: -4.34
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5