4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 408357
• Molecular Formular: C28H30FN3O3
• Molecular Mass: 475.5545032
• Monoisotopic Mass: 475.22712006
• SMILES: c12CN(Cc3cc4c(OCO4)cc3)CCOc1ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30FN3O3/c29-24-3-5-25(6-4-24)32-11-9-30(10-12-32)17-21-1-7-26-23(15-21)19-31(13-14-33-26)18-22-2-8-27-28(16-22)35-20-34-27/h1-8,15-16H,9-14,17-20H2
• InChIKey: FUZKLIBDTOAGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(1,3-benzodioxol-5-ylmethyl)-7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5740972
• LogD (pH = 7.4): 4.2851624
• Log P: 4.7554913
• Molar Refractivity: 134.7821 cm^3
• Polarizability: 51.605324 Å^3
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.78
• LOG S: -3.43
• Polar Surface Area: 37.41 Å^2
• Rotatable Bonds: 5