N-{4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 621730
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(n(c2ccc(NC(=O)C)cc2)ccn1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)n1ccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H18N4O/c1-14-5-10-19-18(4-3-11-22-19)20(14)21-23-12-13-25(21)17-8-6-16(7-9-17)24-15(2)26/h3-13H,1-2H3,(H,24,26)
• InChIKey: GOYYXOQNQYDXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-(6-methylquinolin-5-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{4-[2-(6-methylquinolin-5-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.842594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.282121
• LogD (pH = 7.4): 3.6616085
• Log P: 3.669967
• 摩尔折射率: 122.9335 cm^3
• 极化性: 41.0274 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3