N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 471642
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1ccc(=O)n(c1)C)/CCC=C(C)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)6-5-7-14(3)10-11-18-17(21)15-8-9-16(20)19(4)12-15/h6,8-10,12H,5,7,11H2,1-4H3,(H,18,21)/b14-10+
• InChIKey: YQDPVOGUJUJIHQ-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.760898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1132848
• LogD (pH = 7.4): 2.1132855
• Log P: 2.1132855
• Molar Refractivity: 88.5809 cm^3
• Polarizability: 32.7635 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.74
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6