N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 605640
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1c(c2ncn[nH]2)cccc1)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccccc1c1ncn[nH]1)Cc1ccccc1OCC
• InChI: InChI=1S/C21H22N4O2/c1-3-13-25(14-16-9-5-8-12-19(16)27-4-2)21(26)18-11-7-6-10-17(18)20-22-15-23-24-20/h3,5-12,15H,1,4,13-14H2,2H3,(H,22,23,24)
• InChIKey: IHQHACPQACHKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-allyl-N-(2-ethoxybenzyl)-2-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.567447
• LogD (pH = 7.4): 3.494881
• Log P: 3.5685325
• Molar Refractivity: 117.88 cm^3
• Polarizability: 40.43551 Å^3
• Polar Surface Area: 71.11 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: 3.78
• LOG S: -5.07
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8