4-methyl-7-(methylsulfanyl)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

• ChemBase编号: 839008
• 分子式: C16H17F3N2OS
• 平均质量: 342.3791896
• 单一同位素质量: 342.10136883
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2OS/c1-10-7-15(20-13-8-11(23-2)3-4-12(10)13)21-5-6-22-14(9-21)16(17,18)19/h3-4,7-8,14H,5-6,9H2,1-2H3
• InChIKey: AGOKDGFIYYPQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-(methylsulfanyl)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC传统名: 4-methyl-7-(methylsulfanyl)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• 别名: 4-methyl-7-(methylthio)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.048308
• LogD (pH = 7.4): 4.7471385
• Log P: 4.7714033
• 摩尔折射率: 86.7163 cm^3
• 极化性: 33.047844 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3