N3-benzyl-1-cyclopropyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 557562
• Molecular Formular: C28H25N3O3
• Molecular Mass: 451.5164
• Monoisotopic Mass: 451.18959168
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C28H25N3O3/c32-26-24(27(33)29-15-19-7-2-1-3-8-19)17-31(22-13-14-22)18-25(26)28(34)30-16-21-11-6-10-20-9-4-5-12-23(20)21/h1-12,17-18,22H,13-16H2,(H,29,33)(H,30,34)
• InChIKey: HONOCEDZMLVOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-1-cyclopropyl-N5-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-1-cyclopropyl-N5-(naphthalen-1-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-1-cyclopropyl-N'-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.56874
• LogD (pH = 7.4): 3.5687401
• Log P: 3.5687401
• Molar Refractivity: 131.3841 cm^3
• Polarizability: 51.22102 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: 2.79
• LOG S: -7.83
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7