1-(butan-2-yl)-N3-butyl-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 625026
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCCC)C(=O)NCc1occc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccco1)C(CC)C
• InChI: InChI=1S/C20H27N3O4/c1-4-6-9-21-19(25)16-12-23(14(3)5-2)13-17(18(16)24)20(26)22-11-15-8-7-10-27-15/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: LXZXXQNOERTPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.105855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0692766
• LogD (pH = 7.4): 2.069276
• Log P: 2.0692768
• Molar Refractivity: 103.066 cm^3
• Polarizability: 39.09861 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -5.51
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 6