1-methyl-2-[3-(2-methylphenyl)benzoyl]-1H-imidazole

• ChemBase编号: 735801
• 分子式: C18H16N2O
• 平均质量: 276.33244
• 单一同位素质量: 276.12626314
• SMILES: c1(C(=O)c2cc(c3c(C)cccc3)ccc2)n(ccn1)C
• Canonical SMILES: Cc1ccccc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H16N2O/c1-13-6-3-4-9-16(13)14-7-5-8-15(12-14)17(21)18-19-10-11-20(18)2/h3-12H,1-2H3
• InChIKey: IDSPJYZTYMQXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(2-methylphenyl)benzoyl]-1H-imidazole
• IUPAC传统名: 1-methyl-2-[3-(2-methylphenyl)benzoyl]imidazole
• 别名: (2'-methylbiphenyl-3-yl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0601187
• LogD (pH = 7.4): 4.0757923
• Log P: 4.0759964
• 摩尔折射率: 84.1396 cm^3
• 极化性: 33.342808 Å^3
• 极化表面积: 34.89 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.52
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 3