N3-(2-methoxyethyl)-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 361092
• Molecular Formular: C24H33N3O5
• Molecular Mass: 443.53592
• Monoisotopic Mass: 443.24202117
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)10-12-27-14-20(23(29)25-11-13-31-4)22(28)21(15-27)24(30)26-17(3)18-6-8-19(32-5)9-7-18/h6-9,14-17H,10-13H2,1-5H3,(H,25,29)(H,26,30)/t17-/m1/s1
• InChIKey: YLZUXPHZVDDARJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-methoxyethyl)-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(2-methoxyethyl)-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(2-methoxyethyl)-N'-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921301
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.212072
• LogD (pH = 7.4): 2.2120721
• Log P: 2.2120721
• Molar Refractivity: 123.4578 cm^3
• Polarizability: 47.273632 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -5.2
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8