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

• ChemBase ID: 465367
• Molecular Formular: C24H33N3O5
• Molecular Mass: 443.53592
• Monoisotopic Mass: 443.24202117
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)10-11-25-23(29)19-13-27(12-18-8-6-7-9-21(18)32-5)14-20(22(19)28)24(30)26-17(3)15-31-4/h6-9,13-14,16-17H,10-12,15H2,1-5H3,(H,25,29)(H,26,30)
• InChIKey: MRDMRWFBRUQEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.013361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2120717
• LogD (pH = 7.4): 2.2120721
• Log P: 2.2120721
• Molar Refractivity: 123.4578 cm^3
• Polarizability: 47.274235 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: 1.17
• LOG S: -5.77
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 8