7-(1,3-benzothiazol-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 700013
• Molecular Formular: C24H19F3N2O2S
• Molecular Mass: 456.4800696
• Monoisotopic Mass: 456.11193352
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H19F3N2O2S/c25-24(26,27)18-7-5-15(6-8-18)13-29-9-10-31-22-17(14-29)11-16(12-20(22)30)23-28-19-3-1-2-4-21(19)32-23/h1-8,11-12,30H,9-10,13-14H2
• InChIKey: MMKRRQUHLAMGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,3-benzothiazol-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1,3-benzothiazol-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1,3-benzothiazol-2-yl)-4-[4-(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9559155
• LogD (pH = 7.4): 5.985298
• Log P: 6.0491986
• Molar Refractivity: 127.8344 cm^3
• Polarizability: 45.853336 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.95
• LOG S: -6.42
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3