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

• ChemBase ID: 321219
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c12c(noc2CCN(C1)C(=O)C1CC=CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C1CCC=CC1
• InChI: InChI=1S/C20H20N2O4/c23-20(13-4-2-1-3-5-13)22-9-8-16-15(11-22)19(21-26-16)14-6-7-17-18(10-14)25-12-24-17/h1-2,6-7,10,13H,3-5,8-9,11-12H2
• InChIKey: LMYCQRFATRXZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6451595
• LogD (pH = 7.4): 2.6451602
• Log P: 2.6451602
• Molar Refractivity: 96.4613 cm^3
• Polarizability: 37.646824 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -3.04
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2