4-(2,4-dioxoimidazolidin-1-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

• ChemBase编号: 725678
• 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(CCC(c2ccccc2)O)C)cc1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C20H21N3O4/c1-22(12-11-17(24)14-5-3-2-4-6-14)19(26)15-7-9-16(10-8-15)23-13-18(25)21-20(23)27/h2-10,17,24H,11-13H2,1H3,(H,21,25,27)
• InChIKey: JDGWSKQZHZQVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8833872
• LogD (pH = 7.4): 0.8743084
• Log P: 0.8835044
• 摩尔折射率: 100.0327 cm^3
• 极化性: 37.960796 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6