4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 502899
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c12c(noc1CCN(C2)Cc1c2c(non2)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H18N4O3/c1-25-15-6-2-4-13(10-15)19-16-12-24(9-8-18(16)26-22-19)11-14-5-3-7-17-20(14)23-27-21-17/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: PVEYLEAJEDPIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7159789
• LogD (pH = 7.4): 2.438727
• Log P: 2.9602764
• Molar Refractivity: 101.257 cm^3
• Polarizability: 40.098866 Å^3
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -2.71
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 4