7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 394077
• Molecular Formular: C28H28F3NO5S
• Molecular Mass: 547.5858296
• Monoisotopic Mass: 547.16402866
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H28F3NO5S/c1-19-4-2-3-5-25(19)21-14-22-16-32(38(33,34)24-8-6-23(7-9-24)28(29,30)31)11-13-36-27(22)26(15-21)37-18-20-10-12-35-17-20/h2-9,14-15,20H,10-13,16-18H2,1H3
• InChIKey: UMMSUKLQSVKKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzenesulfonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-{[4-(trifluoromethyl)phenyl]sulfonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3215046
• LogD (pH = 7.4): 5.3215046
• Log P: 5.3215046
• Molar Refractivity: 138.3241 cm^3
• Polarizability: 54.200714 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.97
• LOG S: -5.1
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5