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

• ChemBase ID: 659382
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: c12c(noc1CCN(C2)C/C=C/C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(/C=C/CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N2O3/c1-13(2)4-3-8-21-9-7-16-15(11-21)19(20-24-16)14-5-6-17-18(10-14)23-12-22-17/h3-6,10,13H,7-9,11-12H2,1-2H3/b4-3+
• InChIKey: FLEPTIWCTWGHBC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3284761
• LogD (pH = 7.4): 3.0356784
• Log P: 3.5161579
• Molar Refractivity: 93.8571 cm^3
• Polarizability: 36.775105 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.75
• LOG S: -2.93
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3