7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 555551
• Molecular Formular: C16H17F3N2O2
• Molecular Mass: 326.3135896
• Monoisotopic Mass: 326.12421245
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1C(C(F)(F)F)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-23-12-5-4-10-7-11(15(22)20-13(10)8-12)9-21-6-2-3-14(21)16(17,18)19/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,20,22)
• InChIKey: BZTWRWPABHNHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-methoxy-3-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6819274
• LogD (pH = 7.4): 2.6836352
• Log P: 2.6836576
• Molar Refractivity: 82.2623 cm^3
• Polarizability: 29.790503 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.17
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3