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

• ChemBase ID: 377841
• Molecular Formular: C19H17NO3S
• Molecular Mass: 339.40818
• Monoisotopic Mass: 339.09291441
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C(=O)C)csc2c1cccc2
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H17NO3S/c1-12(21)20-6-7-23-19-14(10-20)8-13(9-17(19)22)16-11-24-18-5-3-2-4-15(16)18/h2-5,8-9,11,22H,6-7,10H2,1H3
• InChIKey: ZBEVHFVCOLLPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.031991
• LogD (pH = 7.4): 3.0293005
• Log P: 3.0320256
• Molar Refractivity: 93.8233 cm^3
• Polarizability: 38.415565 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.08
• LOG S: -5.16
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1