4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 485982
• Molecular Formular: C26H22N2O6S2
• Molecular Mass: 522.59268
• Monoisotopic Mass: 522.09192843
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(c(cc(c3c4Oc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)S(=O)(=O)c1c(C)noc1C)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C26H22N2O6S2/c1-15-26(16(2)34-27-15)36(30,31)28-10-11-32-24-18(14-28)12-17(13-20(24)29)19-6-5-9-23-25(19)33-21-7-3-4-8-22(21)35-23/h3-9,12-13,29H,10-11,14H2,1-2H3
• InChIKey: WVPMLOFJQWLQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.573092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.176795
• LogD (pH = 7.4): 4.173948
• Log P: 4.176833
• Molar Refractivity: 138.2833 cm^3
• Polarizability: 54.386612 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 5.83
• LOG S: -4.7
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 2