N-{2-[(4-chlorophenyl)methoxy]ethyl}-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 321961
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOCc1ccc(Cl)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-16-7-5-14(6-8-16)13-25-10-9-21-19(24)15-11-18(23)22(12-15)17-3-1-2-4-17/h5-8,15,17H,1-4,9-13H2,(H,21,24)
• InChIKey: QMCGYJKAICGQNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.907238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0756962
• LogD (pH = 7.4): 2.0756962
• Log P: 2.0756962
• 摩尔折射率: 96.8335 cm^3
• 极化性: 37.808517 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: 2.3
• LOG S: -3.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7