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

• ChemBase ID: 396371
• Molecular Formular: C23H23ClN2O5
• Molecular Mass: 442.89212
• Monoisotopic Mass: 442.12954953
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O5/c1-14-18(25-23(31-14)16-9-20-21(10-17(16)24)30-13-29-20)12-26-7-4-8-28-22-15(11-26)5-3-6-19(22)27-2/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
• InChIKey: KYHVRXNVRDEICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1881945
• LogD (pH = 7.4): 3.544703
• Log P: 3.687181
• Molar Refractivity: 126.0463 cm^3
• Polarizability: 45.512535 Å^3
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.1
• LOG S: -2.71
• Polar Surface Area: 66.19 Å^2
• Rotatable Bonds: 3