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

• ChemBase ID: 471210
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H29N3O4/c1-3-4-13-26-24(30)21-17-28(16-20-11-8-15-32-20)18-22(23(21)29)25(31)27(2)14-12-19-9-6-5-7-10-19/h5-11,15,17-18H,3-4,12-14,16H2,1-2H3,(H,26,30)
• InChIKey: RQSKRNLORPBSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0101814
• LogD (pH = 7.4): 3.010182
• Log P: 3.010182
• Molar Refractivity: 123.6389 cm^3
• Polarizability: 46.827038 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -6.26
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 8