N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 451799
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)C
• InChI: InChI=1S/C29H33N3O4/c1-18(19-8-9-21-15-24(36-2)13-10-20(21)14-19)30-28(34)25-16-32(23-11-12-23)17-26(27(25)33)29(35)31-22-6-4-3-5-7-22/h8-10,13-18,22-23H,3-7,11-12H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: OEAQLBPSIQRHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-cyclopropyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclohexyl-1-cyclopropyl-N'-[1-(6-methoxy-2-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9024408
• LogD (pH = 7.4): 3.9024413
• Log P: 3.9024413
• Molar Refractivity: 138.6677 cm^3
• Polarizability: 54.447407 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -7.89
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6