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

• ChemBase ID: 716030
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1occc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H23N3O4/c1-2-23-21(27)18-14-25(11-10-16-7-4-3-5-8-16)15-19(20(18)26)22(28)24-13-17-9-6-12-29-17/h3-9,12,14-15H,2,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: QEZWOAMUNHBOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1300335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8194145
• LogD (pH = 7.4): 1.819414
• Log P: 1.8194147
• Molar Refractivity: 109.6172 cm^3
• Polarizability: 41.23722 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: 1.1
• LOG S: -5.92
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 7