4-[3-(benzyloxy)phenyl]-2-methyl-1H-imidazole

• ChemBase编号: 425943
• 分子式: C17H16N2O
• 平均质量: 264.32174
• 单一同位素质量: 264.12626314
• SMILES: n1c(c[nH]c1C)c1cc(OCc2ccccc2)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C17H16N2O/c1-13-18-11-17(19-13)15-8-5-9-16(10-15)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,18,19)
• InChIKey: APOHPBVXXZTMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)phenyl]-2-methyl-1H-imidazole
• IUPAC传统名: 4-[3-(benzyloxy)phenyl]-2-methyl-1H-imidazole
• 别名: 4-[3-(benzyloxy)phenyl]-2-methyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.152216
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6537597
• LogD (pH = 7.4): 3.5289466
• Log P: 3.577718
• 摩尔折射率: 79.2935 cm^3
• 极化性: 32.038467 Å^3
• 极化表面积: 37.91 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: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.65
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 4