N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 551080
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)NC(c1ncc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)20-13-18(17-5-3-4-6-19(17)26-20)22(27)25-15(2)21-23-11-12-24-21/h3-13,15H,1-2H3,(H,23,24)(H,25,27)
• InChIKey: SHNNNBXRSQKMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.538818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4039707
• LogD (pH = 7.4): 3.9782455
• Log P: 3.9996476
• 摩尔折射率: 105.1481 cm^3
• 极化性: 42.665134 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4