2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine

• ChemBase ID: 542862
• Molecular Formular: C19H16N4O4
• Molecular Mass: 364.35474
• Monoisotopic Mass: 364.11715501
• SMILES: c12c(noc2CCN(C(=O)c2ncc(nc2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N4O4/c1-11-7-21-14(8-20-11)19(24)23-5-4-15-13(9-23)18(22-27-15)12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8H,4-5,9-10H2,1H3
• InChIKey: UAOKMUUCCAFXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.829628
• LogD (pH = 7.4): 0.8296297
• Log P: 0.8296297
• Molar Refractivity: 94.7187 cm^3
• Polarizability: 36.956135 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.0
• LOG S: -2.52
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 2