1-benzyl-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 848040
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H25N3O3/c1-2-12-27-25(31)22-16-29(15-18-8-4-3-5-9-18)17-23(24(22)30)26(32)28-21-13-19-10-6-7-11-20(19)14-21/h2-11,16-17,21H,1,12-15H2,(H,27,31)(H,28,32)
• InChIKey: DWPZMSNOVJAYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.820402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2332652
• LogD (pH = 7.4): 3.2332654
• Log P: 3.2332654
• Molar Refractivity: 124.6202 cm^3
• Polarizability: 47.14315 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -7.3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7