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

• ChemBase ID: 460228
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c12c(noc1CCN(C2)Cc1occc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ccco1
• InChI: InChI=1S/C18H18N2O3/c1-21-14-5-2-4-13(10-14)18-16-12-20(8-7-17(16)23-19-18)11-15-6-3-9-22-15/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: UAFYPJIHVDKFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7585429
• LogD (pH = 7.4): 2.3605561
• Log P: 2.6705003
• Molar Refractivity: 87.5711 cm^3
• Polarizability: 34.316868 Å^3
• Polar Surface Area: 51.64 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: 3.08
• LOG S: -2.03
• Polar Surface Area: 51.64 Å^2
• Rotatable Bonds: 3