3-(1H-imidazol-2-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}benzamide

• ChemBase编号: 709547
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCCOc2c3nc(ccc3ccc2)C)ccc1
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cccc(c1)c1ncc[nH]1)ccc2
• InChI: InChI=1S/C22H20N4O2/c1-15-8-9-16-4-3-7-19(20(16)26-15)28-13-12-25-22(27)18-6-2-5-17(14-18)21-23-10-11-24-21/h2-11,14H,12-13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: SNRLYWYDUPOMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.62182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.218641
• LogD (pH = 7.4): 2.858374
• Log P: 2.886937
• 摩尔折射率: 117.1545 cm^3
• 极化性: 42.5975 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6