N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 552980
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(cc(ccc1CCNC(=O)CCc1ccncc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)CCc1ccncc1
• InChI: InChI=1S/C18H22N2O3/c1-22-16-5-4-15(17(13-16)23-2)9-12-20-18(21)6-3-14-7-10-19-11-8-14/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,20,21)
• InChIKey: HIHGKBKNTWQSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3085985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8358499
• LogD (pH = 7.4): 1.9506747
• Log P: 1.9524156
• Molar Refractivity: 88.8226 cm^3
• Polarizability: 34.470776 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -1.44
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8