2-hydroxy-2-(4-methoxyphenyl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 449070
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(c1ccc(cc1)OC)O)C2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)O
• InChI: InChI=1S/C21H21N3O3/c1-27-16-9-7-14(8-10-16)19(25)21(26)24-12-11-17-18(13-24)23-20(22-17)15-5-3-2-4-6-15/h2-10,19,25H,11-13H2,1H3,(H,22,23)
• InChIKey: UGTZIBUBOCTXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 1-(4-methoxyphenyl)-2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethanol

理论计算性质

JChem

• Acid pKa: 11.6636715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5863035
• LogD (pH = 7.4): 1.8179792
• Log P: 1.8220073
• 摩尔折射率: 112.2269 cm^3
• 极化性: 39.812943 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4