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

• ChemBase ID: 780648
• Molecular Formular: C23H31N3O5
• Molecular Mass: 429.50934
• Monoisotopic Mass: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCC2(O)CCCCC2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H31N3O5/c1-3-16(2)26-13-18(21(28)24-12-17-8-7-11-31-17)20(27)19(14-26)22(29)25-15-23(30)9-5-4-6-10-23/h7-8,11,13-14,16,30H,3-6,9-10,12,15H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: ZNPNFWLIYGXNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006881
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7783147
• LogD (pH = 7.4): 1.7783141
• Log P: 1.7783151
• Molar Refractivity: 116.3885 cm^3
• Polarizability: 44.53257 Å^3
• Polar Surface Area: 111.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.3
• LOG S: -6.13
• Polar Surface Area: 113.57 Å^2
• Rotatable Bonds: 7