5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 555942
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H29N3O4/c1-3-11-24-22(28)19-15-25(14-18-10-9-17(2)30-18)16-20(21(19)27)23(29)26-12-7-5-4-6-8-13-26/h3,9-10,15-16H,1,4-8,11-14H2,2H3,(H,24,28)
• InChIKey: IVOSYHGMFJLLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N-allyl-5-(1-azocanylcarbonyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.343462
• LogD (pH = 7.4): 2.3434632
• Log P: 2.3434632
• Molar Refractivity: 116.0541 cm^3
• Polarizability: 43.566742 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -4.94
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 6