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

• ChemBase ID: 839008
• Molecular Formular: C16H17F3N2OS
• Molecular Mass: 342.3791896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(methylsulfanyl)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• IUPAC Traditional name: 4-methyl-7-(methylsulfanyl)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline
• Synonyms: 4-methyl-7-(methylthio)-2-[2-(trifluoromethyl)morpholin-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.048308
• LogD (pH = 7.4): 4.7471385
• Log P: 4.7714033
• Molar Refractivity: 86.7163 cm^3
• Polarizability: 33.047844 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -3.81
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3