4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 556476
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CC1CN(Cc2c[nH]nc2c2ccc(cc2)F)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H20FN3O/c1-14-11-24(12-16-4-2-3-5-19(16)25-14)13-17-10-22-23-20(17)15-6-8-18(21)9-7-15/h2-10,14H,11-13H2,1H3,(H,22,23)
• InChIKey: PLFGPHOUOQCFKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8678151
• LogD (pH = 7.4): 3.6119666
• Log P: 4.206456
• Molar Refractivity: 96.7943 cm^3
• Polarizability: 38.008286 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.33
• LOG S: -3.36
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3