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

• ChemBase ID: 545461
• Molecular Formular: C20H17NO4S
• Molecular Mass: 367.41828
• Monoisotopic Mass: 367.08782903
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C(=O)C)C3)csc2c1cccc2
• Canonical SMILES: CC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H17NO4S/c1-12(22)20(24)21-6-7-25-19-14(10-21)8-13(9-17(19)23)16-11-26-18-5-3-2-4-15(16)18/h2-5,8-9,11,23H,6-7,10H2,1H3
• InChIKey: TZBIYSKDPVKHTB-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]propane-1,2-dione
• IUPAC Traditional name: 1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-dione
• Synonyms: 1-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-oxoacetone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3212109
• LogD (pH = 7.4): 3.3185198
• Log P: 3.3212452
• Molar Refractivity: 99.1693 cm^3
• Polarizability: 40.31502 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.42
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2