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

• ChemBase编号: 786989
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)CC(NC(=O)C(C)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C(C)C)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O2/c1-11(2)16(21)18-14-9-15(20)19(10-14)7-6-12-4-3-5-13(17)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: UTRLNRACRCXZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864233
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2977364
• LogD (pH = 7.4): 2.2977366
• Log P: 2.2977366
• 摩尔折射率: 82.8372 cm^3
• 极化性: 32.30925 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: 3.23
• LOG S: -3.12
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4