N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 317172
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N(Cc1c(ccc(c1)OC)OC)C1CCCC1)CC1NC(=O)CC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CC1CCC(=O)N1)C1CCCC1)OC
• InChI: InChI=1S/C20H28N2O4/c1-25-17-8-9-18(26-2)14(11-17)13-22(16-5-3-4-6-16)20(24)12-15-7-10-19(23)21-15/h8-9,11,15-16H,3-7,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: CYYNCOWZOLVBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.075405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5993954
• LogD (pH = 7.4): 1.5993958
• Log P: 1.5993958
• 摩尔折射率: 98.2799 cm^3
• 极化性: 38.433544 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7