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

• ChemBase编号: 387016
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1ccc(c2ccccc2)cc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-22-17(19(25)23(2)20(22)26)12-18(24)21-13-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)
• InChIKey: OHKCANJKENFDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-phenylphenyl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(4-phenylphenyl)methyl]acetamide
• 别名: N-(4-biphenylylmethyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.191913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.712516
• LogD (pH = 7.4): 1.7125158
• Log P: 1.712516
• 摩尔折射率: 97.8365 cm^3
• 极化性: 38.89471 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5