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

• ChemBase编号: 327971
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: N1(C(=O)CC(C1)NC(=O)C/C=C/CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CC/C=C/CC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-2-3-4-8-17(22)20-16-12-18(23)21(13-16)10-9-14-6-5-7-15(19)11-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,20,22)/b4-3+
• InChIKey: DXLUPQOGXZFQBX-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}hex-3-enamide
• IUPAC传统名: (3E)-N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}hex-3-enamide
• 别名: (3E)-N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}hex-3-enamide

理论计算性质

JChem

• Acid pKa: 14.935031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7265346
• LogD (pH = 7.4): 2.7265346
• Log P: 2.7265346
• 摩尔折射率: 93.1823 cm^3
• 极化性: 35.739906 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: 2.84
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7