N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 577578
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-14-8-15(2)10-16(9-14)21(6-4-5-7-21)13-23-20(25)17-11-18(24)19(26-3)12-22-17/h8-12H,4-7,13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MBWVAOFOWHNENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2897215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3924093
• LogD (pH = 7.4): 3.387181
• Log P: 3.3924768
• Molar Refractivity: 104.0787 cm^3
• Polarizability: 38.96386 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5