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

• ChemBase ID: 716740
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C17H18N2O3/c1-2-11(1)8-19-6-5-14-13(9-19)17(18-22-14)12-3-4-15-16(7-12)21-10-20-15/h3-4,7,11H,1-2,5-6,8-10H2
• InChIKey: SPBPCHQJTFPHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43376347
• LogD (pH = 7.4): 1.3162875
• Log P: 2.4472625
• Molar Refractivity: 81.8133 cm^3
• Polarizability: 32.599865 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -2.32
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3