N3-benzyl-N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 501145
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H25N3O4/c1-4-12-25-23(29)20-15-27(14-19-11-10-17(2)31-19)16-21(22(20)28)24(30)26(3)13-18-8-6-5-7-9-18/h4-11,15-16H,1,12-14H2,2-3H3,(H,25,29)
• InChIKey: QDYVAIJOPKQKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N'-allyl-N-benzyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3284323
• LogD (pH = 7.4): 2.3284328
• Log P: 2.3284328
• Molar Refractivity: 119.3227 cm^3
• Polarizability: 44.667374 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -5.85
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 8