N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopentanecarboxamide

• ChemBase编号: 572075
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(NC(=O)C2CCCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-24-17-8-6-14(7-9-17)10-11-21-13-16(12-18(21)22)20-19(23)15-4-2-3-5-15/h6-9,15-16H,2-5,10-13H2,1H3,(H,20,23)
• InChIKey: GKEBLSIYMGXPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.396094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9614319
• LogD (pH = 7.4): 1.961432
• Log P: 1.961432
• 摩尔折射率: 91.8954 cm^3
• 极化性: 35.906563 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5