N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide

• ChemBase ID: 707452
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(NC(=O)c2ccc(CN(C(c3nocc3)C)C)cc2)c([nH]c(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)NC(=O)c1ccc(cc1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-11-19(26)22-14(2)20(13)23-21(27)17-7-5-16(6-8-17)12-25(4)15(3)18-9-10-28-24-18/h5-11,15H,12H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: LYMRSXDCINQCNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• Synonyms: N-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.041057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4606727
• LogD (pH = 7.4): 1.6822743
• Log P: 1.7797738
• Molar Refractivity: 110.3795 cm^3
• Polarizability: 40.51736 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -3.27
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 6