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

• ChemBase编号: 412489
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: N1(C(=O)CC(NC(=O)C2CC2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O2/c17-13-3-1-2-11(8-13)6-7-19-10-14(9-15(19)20)18-16(21)12-4-5-12/h1-3,8,12,14H,4-7,9-10H2,(H,18,21)
• InChIKey: JHJLAVMJBGXUMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.748522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8340106
• LogD (pH = 7.4): 1.8340106
• Log P: 1.8340106
• 摩尔折射率: 81.035 cm^3
• 极化性: 31.589138 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.93
• LOG S: -3.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5