2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 794936
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c12c(noc2CCN(C1)c1ncccn1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1cnc(nc1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14N4O3/c1-5-18-17(19-6-1)21-7-4-13-12(9-21)16(20-24-13)11-2-3-14-15(8-11)23-10-22-14/h1-3,5-6,8H,4,7,9-10H2
• InChIKey: CECMYZMHDDEJKQ-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]pyrimidine
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(2-pyrimidinyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.311092
• LogD (pH = 7.4): 2.313056
• Log P: 2.3130813
• Molar Refractivity: 86.9801 cm^3
• Polarizability: 33.39338 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.13
• LOG S: -3.25
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 2