7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 542010
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14-7-9-17-16(13-21(25)26-18(17)11-14)12-20-22-19(23-24-20)10-8-15-5-3-2-4-6-15/h2-7,9,11,13H,8,10,12H2,1H3,(H,22,23,24)
• InChIKey: RFDLPLFVVKTXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}chromen-2-one
• Synonyms: 7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0991497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4055047
• LogD (pH = 7.4): 3.9628255
• Log P: 4.4160748
• Molar Refractivity: 101.802 cm^3
• Polarizability: 37.942368 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -4.94
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5