1-methyl-4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazole

• ChemBase编号: 527303
• 分子式: C19H16N2O
• 平均质量: 288.34314
• 单一同位素质量: 288.12626314
• SMILES: c1(c(ncn1C)c1ccccc1)c1c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1c1n(C)cnc1c1ccccc1
• InChI: InChI=1S/C19H16N2O/c1-3-13-22-17-12-8-7-11-16(17)19-18(20-14-21(19)2)15-9-5-4-6-10-15/h1,4-12,14H,13H2,2H3
• InChIKey: QIABIEUCYOYNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazole
• IUPAC传统名: 1-methyl-4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]imidazole
• 别名: 1-methyl-4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1H-imidazole

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.09
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.5754623
• LogD (pH = 7.4): 3.746354
• Log P: 3.7491658
• 摩尔折射率: 87.7308 cm^3
• 极化性: 36.055023 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
• 质子受体: 2