7-(1,3-benzothiazol-2-yl)-4-(4-methylbenzenesulfonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 338783
• Molecular Formular: C27H26N2O5S2
• Molecular Mass: 522.63574
• Monoisotopic Mass: 522.12831394
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H26N2O5S2/c1-18-6-8-22(9-7-18)36(30,31)29-11-13-33-26-20(16-29)14-19(15-24(26)34-21-10-12-32-17-21)27-28-23-4-2-3-5-25(23)35-27/h2-9,14-15,21H,10-13,16-17H2,1H3
• InChIKey: RAFNQIWGMHNFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.843734
• LogD (pH = 7.4): 4.8438764
• Log P: 4.8438783
• Molar Refractivity: 148.4029 cm^3
• Polarizability: 56.00001 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.52
• LOG S: -4.59
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4