5-(azocane-1-carbonyl)-1-benzyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 438863
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H29N3O3/c1-2-13-25-23(29)20-17-26(16-19-11-7-6-8-12-19)18-21(22(20)28)24(30)27-14-9-4-3-5-10-15-27/h2,6-8,11-12,17-18H,1,3-5,9-10,13-16H2,(H,25,29)
• InChIKey: IKSVVRVLHGEVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.226325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0836542
• LogD (pH = 7.4): 3.083655
• Log P: 3.083655
• Molar Refractivity: 118.5135 cm^3
• Polarizability: 44.917366 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -5.03
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6