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

• ChemBase ID: 497403
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(c(nnc1)CCNC(=O)c1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-12-19-20-16(21)8-9-18-17(22)14-6-5-7-15(10-14)23-11-13(2)3/h5-7,10,12H,2,4,8-9,11H2,1,3H3,(H,18,22)
• InChIKey: LTXOQDKEPMJMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4005547
• LogD (pH = 7.4): 1.4007146
• Log P: 1.4007167
• Molar Refractivity: 91.3963 cm^3
• Polarizability: 33.779034 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.57
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8