1-methyl-3-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 478417
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(n2c(ncc2)C(c2ccccc2)C)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)n1ccnc1C(c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2/c1-15(16-7-4-3-5-8-16)20-22-11-12-24(20)17-9-6-10-18(13-17)25-19(26)14-23(2)21(25)27/h3-13,15H,14H2,1-2H3
• InChIKey: DZIJLKYDDWSAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-methyl-3-{3-[2-(1-phenylethyl)imidazol-1-yl]phenyl}imidazolidine-2,4-dione
• 别名: 1-methyl-3-{3-[2-(1-phenylethyl)-1H-imidazol-1-yl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.978075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.168309
• LogD (pH = 7.4): 2.8770282
• Log P: 2.9186454
• 摩尔折射率: 112.3026 cm^3
• 极化性: 39.644867 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4