5-[1-(2H-1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 452993
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(n(nc(n1)COCC)c1cc2c(OCO2)cc1)c1c[nH]c(=O)cc1
• Canonical SMILES: CCOCc1nc(n(n1)c1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H16N4O4/c1-2-23-9-15-19-17(11-3-6-16(22)18-8-11)21(20-15)12-4-5-13-14(7-12)25-10-24-13/h3-8H,2,9-10H2,1H3,(H,18,22)
• InChIKey: XLYCNMVMOSMPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-yl)-5-(ethoxymethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 5-[1-(1,3-benzodioxol-5-yl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1396675
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9554056
• LogD (pH = 7.4): 1.9553342
• Log P: 1.9554065
• Molar Refractivity: 91.0286 cm^3
• Polarizability: 34.511147 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.04
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 5