N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 751755
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOCc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-12(2)20-10-14(9-16(20)21)17(22)19-7-8-23-11-13-3-5-15(18)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
• InChIKey: TYWWLQUMSCAWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4943774
• LogD (pH = 7.4): 1.4943775
• Log P: 1.4943775
• 摩尔折射率: 89.5877 cm^3
• 极化性: 34.85834 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: 1.68
• LOG S: -3.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7