4-(5-hydroxypyrazine-2-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 750141
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C19H16N4O4/c24-16-7-13(12-2-1-3-20-8-12)6-14-11-23(4-5-27-18(14)16)19(26)15-9-22-17(25)10-21-15/h1-3,6-10,24H,4-5,11H2,(H,22,25)
• InChIKey: NEOLPPCQOWAVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-hydroxypyrazine-2-carbonyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(5-hydroxypyrazine-2-carbonyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(5-hydroxypyrazin-2-yl)carbonyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3425
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9744681
• LogD (pH = 7.4): 1.0281937
• Log P: 1.0339005
• Molar Refractivity: 96.6054 cm^3
• Polarizability: 37.713303 Å^3
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.57
• LOG S: -2.68
• Polar Surface Area: 108.67 Å^2
• Rotatable Bonds: 2