N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 394798
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(Cn1ncnc1)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1cncn1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C16H20N4O2/c1-3-8-19(16(21)11-20-13-17-12-18-20)10-14-6-5-7-15(9-14)22-4-2/h3,5-7,9,12-13H,1,4,8,10-11H2,2H3
• InChIKey: HQCYNURZVBHTHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-allyl-N-(3-ethoxybenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4876341
• LogD (pH = 7.4): 1.4878361
• Log P: 1.4878387
• Molar Refractivity: 96.8228 cm^3
• Polarizability: 32.223686 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.27
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8