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

• ChemBase ID: 583439
• Molecular Formular: C23H25FN2O4
• Molecular Mass: 412.4540032
• Monoisotopic Mass: 412.17983551
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C23H25FN2O4/c1-15-19(25-23(30-15)16-8-9-18(24)21(12-16)28-3)14-26-10-5-11-29-22-17(13-26)6-4-7-20(22)27-2/h4,6-9,12H,5,10-11,13-14H2,1-3H3
• InChIKey: XYHKIMQDAAINLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8998501
• LogD (pH = 7.4): 3.288485
• Log P: 3.4449334
• Molar Refractivity: 122.1542 cm^3
• Polarizability: 43.319496 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.01
• LOG S: -3.51
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3