N-{[1-(2H-1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 331870
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(c(nc(n1)CCc1ccccc1)CNC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-14(25)21-12-20-22-19(10-7-15-5-3-2-4-6-15)23-24(20)16-8-9-17-18(11-16)27-13-26-17/h2-6,8-9,11H,7,10,12-13H2,1H3,(H,21,25)
• InChIKey: YWILGSHHUZAKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.926031
• LogD (pH = 7.4): 2.9260433
• Log P: 2.926044
• Molar Refractivity: 100.5522 cm^3
• Polarizability: 38.839096 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -4.21
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6