N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[furan-2-yl(phenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 516113
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(c1ccco1)c1ccccc1)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C28H31N3O4/c32-26-22(27(33)29-16-19-8-3-1-4-9-19)17-31(21-13-14-21)18-23(26)28(34)30-25(24-12-7-15-35-24)20-10-5-2-6-11-20/h2,5-7,10-12,15,17-19,21,25H,1,3-4,8-9,13-14,16H2,(H,29,33)(H,30,34)
• InChIKey: URVPDLSYPUARPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[furan-2-yl(phenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[furan-2-yl(phenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(cyclohexylmethyl)-1-cyclopropyl-N'-[2-furyl(phenyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.080971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.81356
• LogD (pH = 7.4): 3.8135524
• Log P: 3.8135605
• Molar Refractivity: 132.74 cm^3
• Polarizability: 50.89075 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -7.47
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 8