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

• ChemBase ID: 435669
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c12c(noc1CCN(C2)Cc1cocc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1occ(c1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N2O4/c1-2-16-17(23-11-22-16)7-13(1)18-14-9-20(5-3-15(14)24-19-18)8-12-4-6-21-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2
• InChIKey: CUTGSXDBYCOJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(3-furylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7508937
• LogD (pH = 7.4): 2.285661
• Log P: 2.531404
• Molar Refractivity: 86.9973 cm^3
• Polarizability: 34.264355 Å^3
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.69
• LOG S: -1.37
• Polar Surface Area: 60.87 Å^2
• Rotatable Bonds: 3