2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide

• ChemBase编号: 424808
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1ccc(cc1)OC)CCC
• Canonical SMILES: CCCN(C(=O)CC1NC(=O)NC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H21N3O4/c1-3-8-19(10-11-4-6-12(23-2)7-5-11)14(20)9-13-15(21)18-16(22)17-13/h4-7,13H,3,8-10H2,1-2H3,(H2,17,18,21,22)
• InChIKey: CEGCQUKKKJLQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(4-methoxybenzyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 9.629792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5632417
• LogD (pH = 7.4): 0.56075174
• Log P: 0.5632736
• 摩尔折射率: 83.5394 cm^3
• 极化性: 32.368454 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.73
• LOG S: -2.15
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7