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

• ChemBase ID: 830747
• Molecular Formular: C17H17ClN2O3S
• Molecular Mass: 364.84648
• Monoisotopic Mass: 364.06484109
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-24-10-16(22)20-4-5-23-17-12(9-20)6-11(7-15(17)21)14-3-2-13(18)8-19-14/h2-3,6-8,21H,4-5,9-10H2,1H3
• InChIKey: SOVLOHYWLTYYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5412924
• LogD (pH = 7.4): 2.5380027
• Log P: 2.5417979
• Molar Refractivity: 95.2393 cm^3
• Polarizability: 38.129204 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.65
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3