N3-benzyl-1-cyclopropyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 779622
• Molecular Formular: C29H27N3O3
• Molecular Mass: 465.54298
• Monoisotopic Mass: 465.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C29H27N3O3/c1-19(23-13-7-11-21-10-5-6-12-24(21)23)31-29(35)26-18-32(22-14-15-22)17-25(27(26)33)28(34)30-16-20-8-3-2-4-9-20/h2-13,17-19,22H,14-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: ZMBZNWRGVCHYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-N'-[1-(1-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.985315
• LogD (pH = 7.4): 3.985315
• Log P: 3.9853153
• Molar Refractivity: 135.8029 cm^3
• Polarizability: 53.06559 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: 3.1
• LOG S: -7.76
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7