5-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 570174
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(F)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c1-15-19(24-22(28-15)17-8-3-4-9-18(17)23)14-25-11-6-12-27-21-16(13-25)7-5-10-20(21)26-2/h3-5,7-10H,6,11-14H2,1-2H3
• InChIKey: ZRQFPVMBYBPZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1053212
• LogD (pH = 7.4): 3.4606225
• Log P: 3.6026049
• Molar Refractivity: 115.691 cm^3
• Polarizability: 40.79697 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -3.54
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3