1-[1-(4-chlorophenyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 586277
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: N1(C(=O)CCC1CCNCC=C)C(c1ccc(cc1)Cl)C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1C(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN2O/c1-3-11-19-12-10-16-8-9-17(21)20(16)13(2)14-4-6-15(18)7-5-14/h3-7,13,16,19H,1,8-12H2,2H3
• InChIKey: XKHYVTFVRABDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[1-(4-chlorophenyl)ethyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[1-(4-chlorophenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31665158
• LogD (pH = 7.4): 0.6576131
• Log P: 2.875733
• 摩尔折射率: 87.4135 cm^3
• 极化性: 34.206577 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7