N-[3-(2-ethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase ID: 521510
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(C(=O)NCCCc2c(OCC)cccc2)cc(nc(c1)C)C
• Canonical SMILES: CCOc1ccccc1CCCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-4-23-18-10-6-5-8-16(18)9-7-11-20-19(22)17-12-14(2)21-15(3)13-17/h5-6,8,10,12-13H,4,7,9,11H2,1-3H3,(H,20,22)
• InChIKey: XQLZVLOAAHAIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(2-ethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
• Synonyms: N-[3-(2-ethoxyphenyl)propyl]-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6691787
• LogD (pH = 7.4): 2.7483582
• Log P: 2.7494698
• Molar Refractivity: 92.2396 cm^3
• Polarizability: 35.2703 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.54
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7