3-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 849405
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(c2nc(nn2CCO)COc2ccccc2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: OCCn1nc(nc1c1cc2ccccc2[nH]c1=O)COc1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-11-10-24-19(16-12-14-6-4-5-9-17(14)21-20(16)26)22-18(23-24)13-27-15-7-2-1-3-8-15/h1-9,12,25H,10-11,13H2,(H,21,26)
• InChIKey: BNUYIDKZDQHDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one
• Synonyms: 3-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9576795
• LogD (pH = 7.4): 2.9576783
• Log P: 2.9576795
• Molar Refractivity: 114.1648 cm^3
• Polarizability: 38.083244 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.54
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6