2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase ID: 749379
• Molecular Formular: C28H24N2O5S
• Molecular Mass: 500.56556
• Monoisotopic Mass: 500.14059288
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4c5Oc6c(Sc5ccc4)cccc6)c3)O)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)Cc1c(C)noc1C
• InChI: InChI=1S/C28H24N2O5S/c1-16-21(17(2)35-29-16)14-26(32)30-10-11-33-27-19(15-30)12-18(13-22(27)31)20-6-5-9-25-28(20)34-23-7-3-4-8-24(23)36-25/h3-9,12-13,31H,10-11,14-15H2,1-2H3
• InChIKey: FDBBGPVGLQWVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• Synonyms: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4015245
• LogD (pH = 7.4): 4.3987403
• Log P: 4.4016085
• Molar Refractivity: 139.2552 cm^3
• Polarizability: 53.977295 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.68
• LOG S: -6.94
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 3