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

• ChemBase ID: 505346
• Molecular Formular: C27H28FNO5S
• Molecular Mass: 497.5783232
• Monoisotopic Mass: 497.16722222
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C27H28FNO5S/c1-19-6-2-3-7-23(19)21-14-22-16-29(35(30,31)26-9-5-4-8-24(26)28)11-13-33-27(22)25(15-21)34-18-20-10-12-32-17-20/h2-9,14-15,20H,10-13,16-18H2,1H3
• InChIKey: BSDAITDZKRZLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(2-fluorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(2-fluorophenyl)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): 4.586358
• LogD (pH = 7.4): 4.586358
• Log P: 4.586358
• Molar Refractivity: 132.5668 cm^3
• Polarizability: 52.870953 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.23
• LOG S: -5.52
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5