2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 636727
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c12c(noc1CCN(C2)CC(=O)Nc1cn(nc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O4/c1-23-8-13(7-20-23)21-18(25)10-24-5-4-15-14(9-24)19(22-28-15)12-2-3-16-17(6-12)27-11-26-16/h2-3,6-8H,4-5,9-11H2,1H3,(H,21,25)
• InChIKey: HXXMJXINPWWDND-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]pyridin-5-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434581
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36142018
• LogD (pH = 7.4): 0.98845273
• Log P: 1.0068306
• Molar Refractivity: 113.1366 cm^3
• Polarizability: 39.041077 Å^3
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 94.65 Å^2
• Rotatable Bonds: 4