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

• ChemBase ID: 417218
• Molecular Formular: C27H29NO5S
• Molecular Mass: 479.58786
• Monoisotopic Mass: 479.17664403
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H29NO5S/c1-20-7-5-6-10-25(20)22-15-23-17-28(34(29,30)24-8-3-2-4-9-24)12-14-32-27(23)26(16-22)33-19-21-11-13-31-18-21/h2-10,15-16,21H,11-14,17-19H2,1H3
• InChIKey: SOMSSNOIOUIDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(benzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2-methylphenyl)-4-(phenylsulfonyl)-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): 4.443656
• LogD (pH = 7.4): 4.443656
• Log P: 4.443656
• Molar Refractivity: 132.3504 cm^3
• Polarizability: 53.21532 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: 5.08
• LOG S: -4.07
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5