6-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 372355
• Molecular Formular: C16H17F3N2O3
• Molecular Mass: 342.3129896
• Monoisotopic Mass: 342.11912707
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O3/c1-23-12-2-3-13-10(7-12)6-11(15(22)20-13)8-21-4-5-24-14(9-21)16(17,18)19/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,20,22)
• InChIKey: MVGCSXXQRBUVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6958442
• LogD (pH = 7.4): 2.0522556
• Log P: 2.0593598
• Molar Refractivity: 83.7958 cm^3
• Polarizability: 30.552334 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.63
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4