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

• ChemBase ID: 499034
• Molecular Formular: C26H23FN2O5S2
• Molecular Mass: 526.5996232
• Monoisotopic Mass: 526.10324207
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H23FN2O5S2/c27-19-4-3-5-21(14-19)36(30,31)29-9-11-33-25-18(15-29)12-17(13-23(25)34-20-8-10-32-16-20)26-28-22-6-1-2-7-24(22)35-26/h1-7,12-14,20H,8-11,15-16H2
• InChIKey: JTEUWLXYKSKWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-(3-fluorobenzenesulfonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-(3-fluorobenzenesulfonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)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): 4.4730144
• LogD (pH = 7.4): 4.473157
• Log P: 4.473159
• Molar Refractivity: 143.5781 cm^3
• Polarizability: 53.916267 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: 5.17
• LOG S: -4.54
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4