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

• ChemBase编号: 567193
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCOc1c2nc(ccc2ccc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H26N4O2/c1-14(2)20-22-10-12-25(20)16(4)21(26)23-11-13-27-18-7-5-6-17-9-8-15(3)24-19(17)18/h5-10,12,14,16H,11,13H2,1-4H3,(H,23,26)
• InChIKey: QMFLMRYOMRFVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.237043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8869916
• LogD (pH = 7.4): 2.7089193
• Log P: 2.8415942
• 摩尔折射率: 103.914 cm^3
• 极化性: 41.66133 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7