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

• ChemBase ID: 371535
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCc2c(c(OC)ccc2)OC)cc1
• Canonical SMILES: COc1c(CCNC(=O)c2ccc(cc2)c2n[nH]cn2)cccc1OC
• InChI: InChI=1S/C19H20N4O3/c1-25-16-5-3-4-13(17(16)26-2)10-11-20-19(24)15-8-6-14(7-9-15)18-21-12-22-23-18/h3-9,12H,10-11H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: DQUAZLXUMPZKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4455805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5841868
• LogD (pH = 7.4): 2.5804565
• Log P: 2.5842774
• Molar Refractivity: 110.5997 cm^3
• Polarizability: 37.675106 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -3.93
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7