N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 777461
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(cc1=O)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-15-12-20(24)19(13-22-15)21(25)23(2)14-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,22,24)
• InChIKey: OWJIORBGZNSAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N,6-dimethyl-4-oxo-N-[(4-phenoxyphenyl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: N,6-dimethyl-4-oxo-N-(4-phenoxybenzyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.928237
• LogD (pH = 7.4): 2.9282293
• Log P: 2.9282372
• Molar Refractivity: 101.9788 cm^3
• Polarizability: 38.4311 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.73
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5