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

• ChemBase ID: 523176
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N4O4/c1-3-11-27-25(32)21-15-30(14-19-9-8-17(2)34-19)16-22(24(21)31)26(33)28-12-10-18-13-29-23-7-5-4-6-20(18)23/h3-9,13,15-16,29H,1,10-12,14H2,2H3,(H,27,32)(H,28,33)
• InChIKey: ORTXPGHSWOZZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625518
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4921796
• LogD (pH = 7.4): 2.4921799
• Log P: 2.4921799
• Molar Refractivity: 130.2675 cm^3
• Polarizability: 49.860832 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -8.14
• Polar Surface Area: 109.13 Å^2
• Rotatable Bonds: 9