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

• ChemBase ID: 654333
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H16N2O3S/c1-11(21)20-6-7-23-17-13(10-20)8-12(9-15(17)22)18-19-14-4-2-3-5-16(14)24-18/h2-5,8-9,22H,6-7,10H2,1H3
• InChIKey: HTQMTHCGFIZPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.67356
• LogD (pH = 7.4): 2.6685064
• Log P: 2.6737716
• Molar Refractivity: 101.5193 cm^3
• Polarizability: 36.857704 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.2
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1