6-[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 623849
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n1c([nH]nc1Cc1ccccc1)C(Oc1cc2c(cc(=O)oc2cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)ccc(c2)OC(c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C21H19N3O3/c1-13-10-20(25)27-18-9-8-16(12-17(13)18)26-14(2)21-22-19(23-24-21)11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H,22,23,24)
• InChIKey: FHOSPABLARLHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-[1-(5-benzyl-2H-1,2,4-triazol-3-yl)ethoxy]-4-methylchromen-2-one
• Synonyms: 6-[1-(3-benzyl-1H-1,2,4-triazol-5-yl)ethoxy]-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.630966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.202025
• LogD (pH = 7.4): 4.178275
• Log P: 4.2023535
• Molar Refractivity: 102.9351 cm^3
• Polarizability: 38.76811 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -5.03
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5