2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase ID: 854746
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cn1c(nn(c1=O)c1ccccc1OC)c1ccco1)C
• InChI: InChI=1S/C18H20N4O5/c1-20(9-10-23)16(24)12-21-17(15-8-5-11-27-15)19-22(18(21)25)13-6-3-4-7-14(13)26-2/h3-8,11,23H,9-10,12H2,1-2H3
• InChIKey: XZGNABKQUXATCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[3-(furan-2-yl)-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide
• Synonyms: 2-[3-(2-furyl)-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxyethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7304928
• LogD (pH = 7.4): 0.7304928
• Log P: 0.7304928
• Molar Refractivity: 96.2537 cm^3
• Polarizability: 36.443047 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.56
• LOG S: -1.89
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 7