N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 467809
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-14-13-18(21(25)23-15(14)2)20(24)22-11-10-17(19-9-6-12-26-19)16-7-4-3-5-8-16/h3-9,12-13,17H,10-11H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: NCCCDNLVLSUBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(2-furyl)-3-phenylpropyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.32709
• LogD (pH = 7.4): 2.3269956
• Log P: 2.3270915
• Molar Refractivity: 102.0197 cm^3
• Polarizability: 38.244553 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -4.08
• Polar Surface Area: 75.1 Å^2
• Rotatable Bonds: 6