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

• ChemBase ID: 330910
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c12c(noc1CCN(C2)Cc1c2OCOc2ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H20N2O4/c1-24-16-6-2-4-14(10-16)20-17-12-23(9-8-18(17)27-22-20)11-15-5-3-7-19-21(15)26-13-25-19/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: ICJOOAGNFZLQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5461823
• LogD (pH = 7.4): 3.026868
• Log P: 3.2334871
• Molar Refractivity: 100.9471 cm^3
• Polarizability: 39.915127 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -2.44
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 3