2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 526895
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: n1(c(c2c(C(=O)O)cccc2)ncc1)C(c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C(n1ccnc1c1ccccc1C(=O)O)c1cccc(c1)C
• InChI: InChI=1S/C20H18N2O4/c1-13-6-5-7-14(12-13)17(20(25)26-2)22-11-10-21-18(22)15-8-3-4-9-16(15)19(23)24/h3-12,17H,1-2H3,(H,23,24)
• InChIKey: MHRUZKRHPXMSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[2-methoxy-1-(3-methylphenyl)-2-oxoethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0123916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4262938
• LogD (pH = 7.4): 1.1802412
• Log P: 2.5069299
• 摩尔折射率: 106.5201 cm^3
• 极化性: 37.37989 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.47
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 6