4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide

• ChemBase编号: 817823
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2cc(OC)ccc2)C)C)cc1
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)C
• InChI: InChI=1S/C20H21N3O4/c1-13(15-5-4-6-17(11-15)27-3)22(2)19(25)14-7-9-16(10-8-14)23-12-18(24)21-20(23)26/h4-11,13H,12H2,1-3H3,(H,21,24,26)
• InChIKey: DDSTUYDWOHEUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7126663
• LogD (pH = 7.4): 1.7035874
• Log P: 1.7127833
• 摩尔折射率: 100.0868 cm^3
• 极化性: 38.01664 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5