4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 497472
• Molecular Formular: C27H27F2NO3
• Molecular Mass: 451.5049864
• Monoisotopic Mass: 451.19590017
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(Cc1c(F)cccc1F)C2
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OC1CCOC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H27F2NO3/c1-18-5-2-3-6-22(18)19-13-20-15-30(16-23-24(28)7-4-8-25(23)29)10-12-32-27(20)26(14-19)33-21-9-11-31-17-21/h2-8,13-14,21H,9-12,15-17H2,1H3
• InChIKey: AGOCKVBHFQEWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2,6-difluorophenyl)methyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2,6-difluorobenzyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.845291
• LogD (pH = 7.4): 5.4807234
• Log P: 5.499525
• Molar Refractivity: 124.391 cm^3
• Polarizability: 48.764317 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.56
• LOG S: -5.11
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5