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

• ChemBase ID: 827185
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c12c(noc1CCN(C2)CC1CC=CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O3/c1-2-4-14(5-3-1)11-22-9-8-17-16(12-22)20(21-25-17)15-6-7-18-19(10-15)24-13-23-18/h1-2,6-7,10,14H,3-5,8-9,11-13H2
• InChIKey: HWAYNOZDDDKJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1827589
• LogD (pH = 7.4): 1.7402062
• Log P: 3.4190469
• Molar Refractivity: 96.7329 cm^3
• Polarizability: 37.88672 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: 3.91
• LOG S: -2.92
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3