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

• ChemBase ID: 762000
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c12c(noc1CCN(C2)CC1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CCC(C1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3/c1-2-4-13(3-1)10-21-8-7-16-15(11-21)19(20-24-16)14-5-6-17-18(9-14)23-12-22-17/h5-6,9,13H,1-4,7-8,10-12H2
• InChIKey: KEJYTRJIOPCLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14870466
• LogD (pH = 7.4): 1.7540205
• Log P: 3.3363998
• Molar Refractivity: 91.0153 cm^3
• Polarizability: 36.283928 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: 3.61
• LOG S: -2.63
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3