N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide

• ChemBase编号: 610413
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC=C)CCc1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-3-7-16(21)19-15-11-17(22)20(12-15)9-8-13-5-4-6-14(18)10-13/h2,4-6,10,15H,1,3,7-9,11-12H2,(H,19,21)
• InChIKey: VBZBGNULBJOXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 14.934763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3398995
• LogD (pH = 7.4): 2.3398995
• Log P: 2.3398995
• 摩尔折射率: 87.5088 cm^3
• 极化性: 33.901665 Å^3
• 极化表面积: 49.41 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: 3.68
• LOG S: -3.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7