2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 782014
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1ccc(cc1)OC)CC)C)C
• Canonical SMILES: CCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O4/c1-5-20(11-12-6-8-13(24-4)9-7-12)15(21)10-14-16(22)19(3)17(23)18(14)2/h6-9,14H,5,10-11H2,1-4H3
• InChIKey: YISOZGLQEHBOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethyl-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.177822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4881033
• LogD (pH = 7.4): 0.48810324
• Log P: 0.48810333
• 摩尔折射率: 88.8088 cm^3
• 极化性: 34.200607 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6