N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 699479
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H27N3O4/c1-4-13-26-24(30)21-16-28(15-20-11-10-18(2)32-20)17-22(23(21)29)25(31)27(3)14-12-19-8-6-5-7-9-19/h4-11,16-17H,1,12-15H2,2-3H3,(H,26,30)
• InChIKey: QGTBQDOSVKQMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N3-(2-phenylethyl)-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N'-allyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6170936
• LogD (pH = 7.4): 2.617094
• Log P: 2.617094
• Molar Refractivity: 124.0777 cm^3
• Polarizability: 46.50858 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -6.42
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 9