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

• ChemBase ID: 580339
• Molecular Formular: C26H37N3O5
• Molecular Mass: 471.58908
• Monoisotopic Mass: 471.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C)C(C)C
• InChI: InChI=1S/C26H37N3O5/c1-18(2)11-12-27-25(31)21-16-28(15-20-9-7-8-10-23(20)34-6)17-22(24(21)30)26(32)29(19(3)4)13-14-33-5/h7-10,16-19H,11-15H2,1-6H3,(H,27,31)
• InChIKey: DCYHNPSTVGSSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -4.13

JChem

• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 15.245364
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7925556
• LogD (pH = 7.4): 2.792556
• Log P: 2.7925563
• Molar Refractivity: 133.1031 cm^3
• Polarizability: 50.95014 Å^3
• Polar Surface Area: 88.18 Å^2