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

• ChemBase ID: 352101
• Molecular Formular: C20H17ClF2N2O2
• Molecular Mass: 390.8109864
• Monoisotopic Mass: 390.09466191
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2)F
• InChI: InChI=1S/C20H17ClF2N2O2/c1-12-18(24-20(27-12)16-9-15(22)3-4-17(16)23)11-25-6-7-26-19-5-2-14(21)8-13(19)10-25/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: TUHLRMNBGXVTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[2-(2,5-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): 3.9869375
• LogD (pH = 7.4): 4.436872
• Log P: 4.447063
• Molar Refractivity: 109.3836 cm^3
• Polarizability: 38.02537 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: 4.89
• LOG S: -4.64
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 3