7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 548291
• Molecular Formular: C25H22N4O2S
• Molecular Mass: 442.53278
• Monoisotopic Mass: 442.14634696
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1nc2c(n1C)cccc2)c1sc2c(n1)cccc2
• InChI: InChI=1S/C25H22N4O2S/c1-28-20-8-4-2-6-18(20)26-23(28)15-29-10-11-31-24-17(14-29)12-16(13-21(24)30)25-27-19-7-3-5-9-22(19)32-25/h2-9,12-13,30H,10-11,14-15H2,1H3
• InChIKey: SKDMEIAWNSSEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4020586
• LogD (pH = 7.4): 4.742347
• Log P: 4.7544513
• Molar Refractivity: 134.9949 cm^3
• Polarizability: 51.052345 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.51
• LOG S: -5.5
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3