3-({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 444958
• 分子式: C23H23F3N2O3S2
• 平均质量: 496.5655296
• 单一同位素质量: 496.11021927
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)ccc(c3)SC)OCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNC1CCS(=O)(=O)C1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O3S2/c1-32-20-6-5-16-10-17(12-27-19-7-8-33(29,30)14-19)22(28-21(16)11-20)31-13-15-3-2-4-18(9-15)23(24,25)26/h2-6,9-11,19,27H,7-8,12-14H2,1H3
• InChIKey: LQIKWDMESPXCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[(7-(methylthio)-2-{[3-(trifluoromethyl)benzyl]oxy}-3-quinolinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2260683
• LogD (pH = 7.4): 3.8227215
• Log P: 4.1366577
• 摩尔折射率: 123.9002 cm^3
• 极化性: 49.077682 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.48
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6