2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 778937
• Molecular Formular: C21H17F3N2O3
• Molecular Mass: 402.3664896
• Monoisotopic Mass: 402.11912707
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O3/c22-21(23,24)16-6-3-7-17(10-16)28-13-18-11-19(25-29-18)20(27)26-9-8-14-4-1-2-5-15(14)12-26/h1-7,10-11H,8-9,12-13H2
• InChIKey: LAAUGKGZYVCXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.150647
• LogD (pH = 7.4): 4.150647
• Log P: 4.150647
• Molar Refractivity: 100.849 cm^3
• Polarizability: 36.76902 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.39
• LOG S: -5.97
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4