1-[2-(3-chlorophenyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 506185
• 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)CCc1cc(Cl)ccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O/c1-2-10-19-11-8-16-6-7-17(21)20(16)12-9-14-4-3-5-15(18)13-14/h2-5,13,16,19H,1,6-12H2
• InChIKey: PFTIBUZHAPIPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[2-(3-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): -0.4445673
• LogD (pH = 7.4): 0.5296836
• Log P: 2.747819
• 摩尔折射率: 87.7497 cm^3
• 极化性: 34.20947 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8