4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 744626
• Molecular Formular: C18H18F3NO4
• Molecular Mass: 369.3350296
• Monoisotopic Mass: 369.11879272
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c1-12-2-4-13(5-3-12)26-11-15-14(6-8-24-15)17(23)22-7-9-25-16(10-22)18(19,20)21/h2-6,8,16H,7,9-11H2,1H3
• InChIKey: UVDAWSMIYHVENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-{2-[(4-methylphenoxy)methyl]-3-furoyl}-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.208071
• Log P: 3.208071
• Molar Refractivity: 87.6325 cm^3
• Polarizability: 32.486893 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.208071

供应商提供(Chembridge)

• Log P: 2.83
• LOG S: -4.31
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0