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

• ChemBase ID: 541966
• Molecular Formular: C27H26F3NO5S
• Molecular Mass: 533.5592496
• Monoisotopic Mass: 533.1483786
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccccc1c1cc(OC2COCC2)c2c(c1)CN(CCO2)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H26F3NO5S/c1-18-6-2-3-7-22(18)19-14-20-16-31(37(32,33)25-9-5-4-8-23(25)27(28,29)30)11-13-35-26(20)24(15-19)36-21-10-12-34-17-21/h2-9,14-15,21H,10-13,16-17H2,1H3
• InChIKey: BSPLBAIKEHXDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.203956
• LogD (pH = 7.4): 5.203956
• Log P: 5.203956
• Molar Refractivity: 133.3405 cm^3
• Polarizability: 52.371605 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.39
• LOG S: -5.47
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4