4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 833570
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-14-11-25(12-16-5-8-19(26-2)9-20(16)27-14)13-17-10-23-24-21(17)15-3-6-18(22)7-4-15/h3-10,14H,11-13H2,1-2H3,(H,23,24)
• InChIKey: FWMJHVPVPZOVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0431266
• LogD (pH = 7.4): 3.686409
• Log P: 4.0487847
• Molar Refractivity: 103.2575 cm^3
• Polarizability: 40.516922 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -3.24
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3