1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 668353
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: n1c(c(oc1c1occc1)C)Cn1nc(nc1)COC
• Canonical SMILES: COCc1ncn(n1)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C13H14N4O3/c1-9-10(6-17-8-14-12(16-17)7-18-2)15-13(20-9)11-4-3-5-19-11/h3-5,8H,6-7H2,1-2H3
• InChIKey: LMBKAIGIRUAKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1,2,4-triazole
• Synonyms: 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0742551
• LogD (pH = 7.4): 1.0742791
• Log P: 1.0742793
• Molar Refractivity: 92.6553 cm^3
• Polarizability: 26.95019 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.4
• LOG S: -1.54
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5