N-[3-(3,4-diethoxyphenyl)propyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 826141
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(c2cc(C(=O)NCCCc3cc(c(cc3)OCC)OCC)ccc2)cnnc1
• Canonical SMILES: CCOc1cc(CCCNC(=O)c2cccc(c2)n2cnnc2)ccc1OCC
• InChI: InChI=1S/C22H26N4O3/c1-3-28-20-11-10-17(13-21(20)29-4-2)7-6-12-23-22(27)18-8-5-9-19(14-18)26-15-24-25-16-26/h5,8-11,13-16H,3-4,6-7,12H2,1-2H3,(H,23,27)
• InChIKey: TWAQSYVUUNZBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7061155
• LogD (pH = 7.4): 2.7062497
• Log P: 2.7062514
• Molar Refractivity: 124.5899 cm^3
• Polarizability: 43.20167 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.42
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 10