2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase ID: 360087
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-18(13-17-21-19(25)23-22-17)20-15-10-4-5-11-16(15)26-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,24)(H2,21,22,23,25)
• InChIKey: SQPWFFMXVCHMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC Traditional name: 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• Synonyms: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467058
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0662706
• LogD (pH = 7.4): 3.0337853
• Log P: 3.0667036
• Molar Refractivity: 98.2188 cm^3
• Polarizability: 36.96747 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.36
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 8