N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 355634
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(C(=O)CCC1)C(C(=O)NCCOCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-12(19-9-2-3-15(19)20)16(21)18-8-10-22-11-13-4-6-14(17)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)
• InChIKey: DWHKCCKYVWWOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.582497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3890901
• LogD (pH = 7.4): 1.3890901
• Log P: 1.3890901
• 摩尔折射率: 84.9129 cm^3
• 极化性: 33.02499 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7