{2-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}methanol

• ChemBase编号: 668684
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: c1(C(=O)c2cc(c3c(CO)cccc3)ccc2)n(ccn1)C
• Canonical SMILES: OCc1ccccc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H16N2O2/c1-20-10-9-19-18(20)17(22)14-7-4-6-13(11-14)16-8-3-2-5-15(16)12-21/h2-11,21H,12H2,1H3
• InChIKey: LZRRBHFQJQXKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}methanol
• IUPAC传统名: {2-[3-(1-methylimidazole-2-carbonyl)phenyl]phenyl}methanol
• 别名: [2'-(hydroxymethyl)biphenyl-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.143361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.779348
• LogD (pH = 7.4): 2.795021
• Log P: 2.7952254
• 摩尔折射率: 85.9143 cm^3
• 极化性: 33.991714 Å^3
• 极化表面积: 55.12 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: 1
• Log P: 2.33
• LOG S: -3.32
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4