4-(3,4-difluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 524684
• Molecular Formular: C27H27F2NO5S
• Molecular Mass: 515.5687864
• Monoisotopic Mass: 515.15780041
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C27H27F2NO5S/c1-18-4-2-3-5-23(18)20-12-21-15-30(36(31,32)22-6-7-24(28)25(29)14-22)9-11-34-27(21)26(13-20)35-17-19-8-10-33-16-19/h2-7,12-14,19H,8-11,15-17H2,1H3
• InChIKey: POCPCSSMCUVNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7290597
• LogD (pH = 7.4): 4.7290597
• Log P: 4.7290597
• Molar Refractivity: 132.7832 cm^3
• Polarizability: 52.55677 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: 5.3
• LOG S: -4.73
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5