N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 641029
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(n(cnn1)C)C(NC(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C16H20N4O2/c1-11(2)9-22-14-7-5-6-13(8-14)16(21)18-12(3)15-19-17-10-20(15)4/h5-8,10,12H,1,9H2,2-4H3,(H,18,21)
• InChIKey: RIQPVVUXPLJVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3755419
• LogD (pH = 7.4): 1.3756586
• Log P: 1.3756602
• Molar Refractivity: 86.4422 cm^3
• Polarizability: 31.939611 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.36
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6