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

• ChemBase编号: 434257
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CC(NC(=O)C2CC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)C1CC1
• InChI: InChI=1S/C17H22N2O3/c1-22-15-6-2-12(3-7-15)8-9-19-11-14(10-16(19)20)18-17(21)13-4-5-13/h2-3,6-7,13-14H,4-5,8-11H2,1H3,(H,18,21)
• InChIKey: YEZBSIJVFUKOSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0722946
• LogD (pH = 7.4): 1.0722947
• Log P: 1.0722947
• 摩尔折射率: 82.6934 cm^3
• 极化性: 32.229774 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: 2.13
• LOG S: -2.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5