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

• ChemBase ID: 568728
• Molecular Formular: C25H24N2O3S
• Molecular Mass: 432.53466
• Monoisotopic Mass: 432.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H24N2O3S/c1-2-29-20-9-7-17(8-10-20)15-27-11-12-30-24-19(16-27)13-18(14-22(24)28)25-26-21-5-3-4-6-23(21)31-25/h3-10,13-14,28H,2,11-12,15-16H2,1H3
• InChIKey: IJHYLJKOEAZRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.313042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3287706
• LogD (pH = 7.4): 5.3133416
• Log P: 5.370487
• Molar Refractivity: 133.0725 cm^3
• Polarizability: 49.310177 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.51
• LOG S: -5.42
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3