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

• ChemBase ID: 677962
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCC(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-4-5-8-21-19(25)16-12-23(11-15-7-6-9-27-15)13-17(18(16)24)20(26)22-10-14(2)3/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: ABUIGBJUYVFOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.665683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0176742
• LogD (pH = 7.4): 2.0176747
• Log P: 2.0176747
• Molar Refractivity: 103.1188 cm^3
• Polarizability: 39.098553 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: 1.11
• LOG S: -5.6
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 6