4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 553064
• Molecular Formular: C20H18F2N2O2
• Molecular Mass: 356.3659264
• Monoisotopic Mass: 356.13363427
• SMILES: n1c(oc(c1CN1Cc2c(OCC1)cccc2)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1oc(c(n1)CN1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H18F2N2O2/c1-13-18(23-20(26-13)15-8-16(21)10-17(22)9-15)12-24-6-7-25-19-5-3-2-4-14(19)11-24/h2-5,8-10H,6-7,11-12H2,1H3
• InChIKey: RSCXJWOLDLZIQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7066033
• LogD (pH = 7.4): 3.778412
• Log P: 3.8430183
• Molar Refractivity: 104.5788 cm^3
• Polarizability: 36.11302 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -4.18
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3