1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one

• ChemBase ID: 615643
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: N1(C(=O)C(SCC=C)C)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: C=CCSC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-3-9-26-14(2)20(24)22-7-8-25-19-17(13-22)10-16(11-18(19)23)15-5-4-6-21-12-15/h3-6,10-12,14,23H,1,7-9,13H2,2H3
• InChIKey: OKGMLTCZGLWWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(prop-2-en-1-ylsulfanyl)propan-1-one
• Synonyms: 4-[2-(allylthio)propanoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6887343
• LogD (pH = 7.4): 2.7446198
• Log P: 2.7481391
• Molar Refractivity: 104.5123 cm^3
• Polarizability: 41.534943 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.1
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5