N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 503664
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c([nH]nc1)c1cc(C(=O)N(CCOc2c(ccc(c2)C)C)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)c1cccc(c1)c1ncn[nH]1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-15(2)18(11-14)26-10-9-24(3)20(25)17-6-4-5-16(12-17)19-21-13-22-23-19/h4-8,11-13H,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: BPNJPHKAVVWMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.269194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5837283
• LogD (pH = 7.4): 3.530944
• Log P: 3.5845652
• Molar Refractivity: 113.5275 cm^3
• Polarizability: 38.677223 Å^3
• Polar Surface Area: 71.11 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: 3.62
• LOG S: -4.85
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6