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

• ChemBase ID: 356877
• Molecular Formular: C26H24N2O3S
• Molecular Mass: 444.54536
• Monoisotopic Mass: 444.15076364
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C26H24N2O3S/c1-2-12-30-23-9-5-3-7-18(23)16-28-11-13-31-25-20(17-28)14-19(15-22(25)29)26-27-21-8-4-6-10-24(21)32-26/h2-10,14-15,29H,1,11-13,16-17H2
• InChIKey: JTYCFGZJWAEJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8211946
• LogD (pH = 7.4): 5.700806
• Log P: 5.744929
• Molar Refractivity: 137.4866 cm^3
• Polarizability: 50.918674 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.76
• LOG S: -5.36
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6