N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylbutanamide

• ChemBase ID: 505246
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CC(C)C)cccn1
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)11-17(22)21-12-16-9-6-10-20-19(16)23-18-14(3)7-5-8-15(18)4/h5-10,13H,11-12H2,1-4H3,(H,21,22)
• InChIKey: XNFTUXZDEYUCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylbutanamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methylbutanamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2538347
• LogD (pH = 7.4): 4.2538986
• Log P: 4.2538996
• Molar Refractivity: 92.2315 cm^3
• Polarizability: 35.54834 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -4.69
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5