2-(4-propanoylphenoxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase ID: 689151
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1cnn(c1)CCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCn1ncnc1
• InChI: InChI=1S/C16H20N4O3/c1-2-15(21)13-4-6-14(7-5-13)23-10-16(22)18-8-3-9-20-12-17-11-19-20/h4-7,11-12H,2-3,8-10H2,1H3,(H,18,22)
• InChIKey: CCSUEFWCUAVEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propanoylphenoxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-propanoylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• Synonyms: 2-(4-propionylphenoxy)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57125074
• LogD (pH = 7.4): 0.5714926
• Log P: 0.5714957
• Molar Refractivity: 97.3863 cm^3
• Polarizability: 32.549465 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.33
• LOG S: -2.64
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9