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

• ChemBase ID: 760379
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37N3O5/c1-18(2)10-12-28-25(32)21-16-30(15-19-8-6-7-9-23(19)34-5)17-22(24(21)31)26(33)29-20-11-13-35-27(3,4)14-20/h6-9,16-18,20H,10-15H2,1-5H3,(H,28,32)(H,29,33)
• InChIKey: RQCPLDZECDPMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.50081
• LogD (pH = 7.4): 2.5008104
• Log P: 2.5008104
• Molar Refractivity: 135.528 cm^3
• Polarizability: 52.06483 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -7.01
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7