N3-butyl-1-(furan-2-ylmethyl)-N5-[(1-hydroxycyclohexyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 563901
• Molecular Formular: C23H31N3O5
• Molecular Mass: 429.50934
• Monoisotopic Mass: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C23H31N3O5/c1-2-3-11-24-21(28)18-14-26(13-17-8-7-12-31-17)15-19(20(18)27)22(29)25-16-23(30)9-5-4-6-10-23/h7-8,12,14-15,30H,2-6,9-11,13,16H2,1H3,(H,24,28)(H,25,29)
• InChIKey: PRDSNZHNAIXOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-1-(furan-2-ylmethyl)-N5-[(1-hydroxycyclohexyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-1-(furan-2-ylmethyl)-N5-[(1-hydroxycyclohexyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-butyl-1-(2-furylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156423
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8063082
• LogD (pH = 7.4): 1.8063086
• Log P: 1.8063086
• Molar Refractivity: 116.5707 cm^3
• Polarizability: 44.532513 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.12
• LOG S: -6.64
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 7