N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide

• ChemBase ID: 331232
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CCO)c(nc(cc1)OC)OC
• Canonical SMILES: OCCN(C(=O)c1ccc(nc1OC)OC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-17-11-10-16(18(20-17)25-2)19(23)21(13-14-22)12-6-9-15-7-4-3-5-8-15/h3-11,22H,12-14H2,1-2H3/b9-6+
• InChIKey: OZCUDFAKILJBJL-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]pyridine-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2,6-dimethoxy-N-[(2E)-3-phenylprop-2-en-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.571422
• LogD (pH = 7.4): 2.571425
• Log P: 2.5714252
• Molar Refractivity: 97.5498 cm^3
• Polarizability: 36.56833 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -4.02
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 8