methyl 2-[5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetate

• ChemBase编号: 721822
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)OC)c1nc2c(O)cccc2cc1
• Canonical SMILES: COC(=O)Cn1cnc(c1c1ccc2c(n1)c(O)ccc2)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-27-18(26)12-24-13-22-20(14-6-3-2-4-7-14)21(24)16-11-10-15-8-5-9-17(25)19(15)23-16/h2-11,13,25H,12H2,1H3
• InChIKey: PITYFWQCDSUAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetate
• IUPAC传统名: methyl 2-[5-(8-hydroxyquinolin-2-yl)-4-phenylimidazol-1-yl]acetate
• 别名: methyl [5-(8-hydroxyquinolin-2-yl)-4-phenyl-1H-imidazol-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 9.272605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.472691
• LogD (pH = 7.4): 3.5358381
• Log P: 3.542571
• 摩尔折射率: 100.0713 cm^3
• 极化性: 42.632042 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.12
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5