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

• ChemBase ID: 349468
• Molecular Formular: C21H21ClFN3O
• Molecular Mass: 385.8623432
• Monoisotopic Mass: 385.13571821
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H21ClFN3O/c1-14-17(21(22)25(2)24-14)12-26-11-15-7-3-6-10-19(15)27-20(13-26)16-8-4-5-9-18(16)23/h3-10,20H,11-13H2,1-2H3
• InChIKey: QUVQMBANTBUZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0461643
• LogD (pH = 7.4): 4.0599937
• Log P: 4.115147
• Molar Refractivity: 116.5075 cm^3
• Polarizability: 40.239674 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.89
• LOG S: -5.27
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3