3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase ID: 644038
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: [n+]1(cc(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H19N3O3/c1-14-6-3-7-15(2)18(14)26-20-16(8-4-10-21-20)12-22-19(24)17-9-5-11-23(25)13-17/h3-11,13H,12H2,1-2H3,(H,22,24)
• InChIKey: STYOWRBMDFPECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}nicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1980534
• LogD (pH = 7.4): 2.198118
• Log P: 2.198121
• Molar Refractivity: 100.2809 cm^3
• Polarizability: 37.12237 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -5.2
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 5