7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 369949
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: N1(C(=O)C2CCOCC2)Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C)C1CCOCC1
• InChI: InChI=1S/C21H25N3O4/c1-13-11-22-14(2)19(23-13)16-9-17-12-24(5-8-28-20(17)18(25)10-16)21(26)15-3-6-27-7-4-15/h9-11,15,25H,3-8,12H2,1-2H3
• InChIKey: CVHRPUNNYSHGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7901679
• LogD (pH = 7.4): 0.78602993
• Log P: 0.7902523
• Molar Refractivity: 103.7311 cm^3
• Polarizability: 41.311207 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -2.72
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2