1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 642663
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: N1(C(=O)CN2Cc3c([nH]cn3)CC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H18N4O2/c21-16(10-19-6-5-12-13(9-19)18-11-17-12)20-7-8-22-15-4-2-1-3-14(15)20/h1-4,11H,5-10H2,(H,17,18)
• InChIKey: VGHPMIFMCXYVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• Synonyms: 4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylacetyl)-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79804564
• LogD (pH = 7.4): -0.007703777
• Log P: 0.05598768
• Molar Refractivity: 82.3028 cm^3
• Polarizability: 31.497414 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.62
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2