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

• ChemBase ID: 844969
• Molecular Formular: C22H23ClN2O3
• Molecular Mass: 398.88262
• Monoisotopic Mass: 398.13972029
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O3/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: NKMLVGBRXVVOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-chlorophenyl)-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-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-{[2-(2-chlorophenyl)-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): 2.528639
• LogD (pH = 7.4): 3.9105508
• Log P: 4.0639477
• Molar Refractivity: 120.2794 cm^3
• Polarizability: 43.01846 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: 4.45
• LOG S: -3.85
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3