4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 398943
• Molecular Formular: C18H18F3NO4
• Molecular Mass: 369.3350296
• Monoisotopic Mass: 369.11879272
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1C(=O)N1CCOC(C1)C(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C18H18F3NO4/c1-12-9-14(11-25-13-5-3-2-4-6-13)26-16(12)17(23)22-7-8-24-15(10-22)18(19,20)21/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: BQZNTYGHFSDFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[3-methyl-5-(phenoxymethyl)-2-furoyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.128072
• LogD (pH = 7.4): 3.128072
• Log P: 3.128072
• Molar Refractivity: 87.51 cm^3
• Polarizability: 32.48974 Å^3
• Polar Surface Area: 51.91 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: 3.0
• LOG S: -4.46
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 5