1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one

• ChemBase ID: 410829
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(C1)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H21N3O3/c1-4-5-17(24)22-6-7-25-19-15(11-22)8-14(9-16(19)23)18-13(3)20-10-12(2)21-18/h4,8-10,23H,1,5-7,11H2,2-3H3
• InChIKey: LIWLVOBMMUNCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]but-3-en-1-one
• IUPAC Traditional name: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]but-3-en-1-one
• Synonyms: 4-but-3-enoyl-7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2102789
• LogD (pH = 7.4): 1.2061406
• Log P: 1.210363
• Molar Refractivity: 94.2524 cm^3
• Polarizability: 37.41876 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -2.98
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3