4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 481673
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(nc(n1)CCOC)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)CC(F)(F)F)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H17F3N4O2/c1-23-12-6-4-3-5-11(12)13(9-16(23)25)24-15(10-17(18,19)20)21-14(22-24)7-8-26-2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: ZMXAKBADPJPNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]-1-methylquinolin-2-one
• 别名: 4-[3-(2-methoxyethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9489651
• LogD (pH = 7.4): 1.9489658
• Log P: 1.9489658
• 摩尔折射率: 101.9389 cm^3
• 极化性: 32.60779 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6