4-(4-ethoxy-3-methylphenyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-oxobutanamide

• ChemBase ID: 859860
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(nnc1)CCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)CC
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCc1nncn1CC
• InChI: InChI=1S/C19H26N4O3/c1-4-23-13-21-22-18(23)10-11-20-19(25)9-7-16(24)15-6-8-17(26-5-2)14(3)12-15/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,20,25)
• InChIKey: JWVCLAZDUOLJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0211004
• LogD (pH = 7.4): 1.0212603
• Log P: 1.0212623
• Molar Refractivity: 101.7813 cm^3
• Polarizability: 37.911446 Å^3
• Polar Surface Area: 86.11 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: 1.07
• LOG S: -2.73
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 10