N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 729329
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CC1NC(=O)NC1=O)C1CCCC1)OC
• InChI: InChI=1S/C19H25N3O5/c1-26-14-7-8-16(27-2)12(9-14)11-22(13-5-3-4-6-13)17(23)10-15-18(24)21-19(25)20-15/h7-9,13,15H,3-6,10-11H2,1-2H3,(H2,20,21,24,25)
• InChIKey: JSPJCGSMGXKIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.627855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88094175
• LogD (pH = 7.4): 0.87844074
• Log P: 0.8809738
• 摩尔折射率: 97.1432 cm^3
• 极化性: 37.85958 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.99
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7