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

• ChemBase ID: 698760
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C1)C(=O)CSCC=C
• Canonical SMILES: C=CCSCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H20N2O3S/c1-2-8-25-13-18(23)21-6-7-24-19-16(12-21)9-15(10-17(19)22)14-4-3-5-20-11-14/h2-5,9-11,22H,1,6-8,12-13H2
• InChIKey: IEVQEFMJZVSEAK-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)ethan-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)ethanone
• Synonyms: 4-[(allylthio)acetyl]-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): 2.11997
• LogD (pH = 7.4): 2.1758556
• Log P: 2.179375
• Molar Refractivity: 100.0184 cm^3
• Polarizability: 39.69028 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: 2.23
• LOG S: -3.7
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5