N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 738186
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1CC(=O)NC1=O)C1CCCC1)OC
• InChI: InChI=1S/C19H25N3O5/c1-26-15-7-8-16(27-2)13(9-15)10-22(14-5-3-4-6-14)18(24)12-21-11-17(23)20-19(21)25/h7-9,14H,3-6,10-12H2,1-2H3,(H,20,23,25)
• InChIKey: VKPSCDBBFNURJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6556481
• LogD (pH = 7.4): 0.6530883
• Log P: 0.6556809
• 摩尔折射率: 97.5952 cm^3
• 极化性: 37.85958 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.93
• LOG S: -3.58
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7