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

• ChemBase ID: 504191
• Molecular Formular: C24H22N2O5S3
• Molecular Mass: 514.63688
• Monoisotopic Mass: 514.06908481
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC2CCOC2)OCC1)c1sccc1
• Canonical SMILES: O=S(=O)(c1cccs1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H22N2O5S3/c27-34(28,22-6-3-11-32-22)26-8-10-30-23-17(14-26)12-16(13-20(23)31-18-7-9-29-15-18)24-25-19-4-1-2-5-21(19)33-24/h1-6,11-13,18H,7-10,14-15H2
• InChIKey: ZKGYUUVGXCPLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.27675
• LogD (pH = 7.4): 4.276893
• Log P: 4.276895
• Molar Refractivity: 139.6274 cm^3
• Polarizability: 52.942528 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: 4.74
• LOG S: -4.09
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 4