N-{2-[1-(3-hydroxy-2,2-dimethylpropyl)-1H-imidazol-2-yl]quinolin-6-yl}acetamide

• ChemBase编号: 556460
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(CC(CO)(C)C)ccn1)c1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: OCC(Cn1ccnc1c1ccc2c(n1)ccc(c2)NC(=O)C)(C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(25)21-15-5-7-16-14(10-15)4-6-17(22-16)18-20-8-9-23(18)11-19(2,3)12-24/h4-10,24H,11-12H2,1-3H3,(H,21,25)
• InChIKey: IEMKEXGZRKHTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3-hydroxy-2,2-dimethylpropyl)-1H-imidazol-2-yl]quinolin-6-yl}acetamide
• IUPAC传统名: N-{2-[1-(3-hydroxy-2,2-dimethylpropyl)imidazol-2-yl]quinolin-6-yl}acetamide
• 别名: N-{2-[1-(3-hydroxy-2,2-dimethylpropyl)-1H-imidazol-2-yl]quinolin-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.210589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2238967
• LogD (pH = 7.4): 2.225944
• Log P: 2.2259703
• 摩尔折射率: 107.3404 cm^3
• 极化性: 38.66621 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.54
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5