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

• ChemBase ID: 450607
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C22H24FN3O3/c1-27-19-8-7-15(11-18(19)23)21-17(12-24-25-21)14-26-9-4-10-29-22-16(13-26)5-3-6-20(22)28-2/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: TWAATSFKVGNKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2254949
• LogD (pH = 7.4): 2.9635386
• Log P: 3.5344982
• Molar Refractivity: 110.1673 cm^3
• Polarizability: 43.037132 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -3.3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 3