N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide

• ChemBase ID: 503324
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc(c1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H20N2O2/c1-5-18(10-15-7-6-13(4)20-15)16(19)14-8-11(2)17-12(3)9-14/h6-9H,5,10H2,1-4H3
• InChIKey: UHEMUCNBJQZUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide
• Synonyms: N-ethyl-2,6-dimethyl-N-[(5-methyl-2-furyl)methyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5861048
• LogD (pH = 7.4): 1.6564188
• Log P: 1.6573952
• Molar Refractivity: 78.8577 cm^3
• Polarizability: 29.539501 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -2.91
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4