5-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 689505
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC1OC(=O)NC1
• Canonical SMILES: O=C1NCC(O1)CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H19N3O4S/c24-16-8-12(19-22-15-3-1-2-4-17(15)28-19)7-13-10-23(5-6-26-18(13)16)11-14-9-21-20(25)27-14/h1-4,7-8,14,24H,5-6,9-11H2,(H,21,25)
• InChIKey: RKUNYPCPQOTUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-1,3-oxazolidin-2-one
• Synonyms: 5-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.312653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.031459
• LogD (pH = 7.4): 2.9300485
• Log P: 2.9762733
• Molar Refractivity: 113.9665 cm^3
• Polarizability: 42.037273 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.14
• LOG S: -3.77
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 3