1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 472478
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)10-11-24-22(28)18-13-26(12-17-8-6-7-9-20(17)30-5)14-19(21(18)27)23(29)25-16(3)4/h6-9,13-16H,10-12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: SKBPSVWRJZDEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-isopropyl-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-isopropyl-1-(2-methoxybenzyl)-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8300905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6158552
• LogD (pH = 7.4): 2.6158557
• Log P: 2.6158557
• Molar Refractivity: 117.1629 cm^3
• Polarizability: 44.72848 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -6.12
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6