5-(4-methoxy-2-methylphenyl)-4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazole

• ChemBase编号: 740581
• 分子式: C20H18N2O
• 平均质量: 302.36972
• 单一同位素质量: 302.14191321
• SMILES: c1(c(ncn1CC#C)c1ccccc1)c1c(cc(cc1)OC)C
• Canonical SMILES: C#CCn1cnc(c1c1ccc(cc1C)OC)c1ccccc1
• InChI: InChI=1S/C20H18N2O/c1-4-12-22-14-21-19(16-8-6-5-7-9-16)20(22)18-11-10-17(23-3)13-15(18)2/h1,5-11,13-14H,12H2,2-3H3
• InChIKey: MNHJAKFATXQRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-2-methylphenyl)-4-phenyl-1-(prop-2-yn-1-yl)-1H-imidazole
• IUPAC传统名: 5-(4-methoxy-2-methylphenyl)-4-phenyl-1-(prop-2-yn-1-yl)imidazole
• 别名: 5-(4-methoxy-2-methylphenyl)-4-phenyl-1-prop-2-yn-1-yl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0355697
• LogD (pH = 7.4): 4.2585893
• Log P: 4.262587
• 摩尔折射率: 92.772 cm^3
• 极化性: 37.897 Å^3
• 极化表面积: 27.05 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: 3.9
• LOG S: -4.73
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5