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

• ChemBase ID: 399077
• Molecular Formular: C24H21NO5S
• Molecular Mass: 435.49224
• Monoisotopic Mass: 435.11404378
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)COC)cccc3
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C24H21NO5S/c1-28-14-22(27)25-9-10-29-23-16(13-25)11-15(12-18(23)26)17-5-4-8-21-24(17)30-19-6-2-3-7-20(19)31-21/h2-8,11-12,26H,9-10,13-14H2,1H3
• InChIKey: GNSHXJXEQRLADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• Synonyms: 4-(methoxyacetyl)-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6976337
• LogD (pH = 7.4): 3.6948025
• Log P: 3.69767
• Molar Refractivity: 119.8035 cm^3
• Polarizability: 47.411526 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.85
• LOG S: -4.81
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2