4-(2-chlorobenzenesulfonyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 488663
• Molecular Formular: C26H26ClNO5S
• Molecular Mass: 500.00634
• Monoisotopic Mass: 499.12202162
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccccc1c1cc(OC2COCC2)c2c(c1)CN(CCO2)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C26H26ClNO5S/c1-18-6-2-3-7-22(18)19-14-20-16-28(34(29,30)25-9-5-4-8-23(25)27)11-13-32-26(20)24(15-19)33-21-10-12-31-17-21/h2-9,14-15,21H,10-13,16-17H2,1H3
• InChIKey: CAGYMYPIHANERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.930152
• LogD (pH = 7.4): 4.930152
• Log P: 4.930152
• Molar Refractivity: 132.1716 cm^3
• Polarizability: 53.267136 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.42
• LOG S: -6.25
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4