1,3-dimethyl-5-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 441393
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)c1c(C)cccc1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C15H16N4O3/c1-9-6-4-5-7-10(9)13-16-12(22-17-13)8-11-14(20)19(3)15(21)18(11)2/h4-7,11H,8H2,1-3H3
• InChIKey: SRFHHOSWAWMAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 13.526375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1158707
• LogD (pH = 7.4): 2.1158705
• Log P: 2.1158707
• 摩尔折射率: 90.2922 cm^3
• 极化性: 30.2591 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.42
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3