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

• ChemBase编号: 833359
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(Oc2ccccc2)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c1-22-17(19(25)23(2)20(22)26)12-18(24)21-13-14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)
• InChIKey: GRRNAPAIGPRMMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5655777
• LogD (pH = 7.4): 1.5655776
• Log P: 1.5655777
• 摩尔折射率: 98.9411 cm^3
• 极化性: 38.300552 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6