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

• ChemBase ID: 386045
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCNC(=O)C)cccn1
• Canonical SMILES: O=C(CCNC(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H23N3O3/c1-13-6-4-7-14(2)18(13)25-19-16(8-5-10-21-19)12-22-17(24)9-11-20-15(3)23/h4-8,10H,9,11-12H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: CDUXLNGXUTWSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9534405
• LogD (pH = 7.4): 1.9535046
• Log P: 1.9535054
• Molar Refractivity: 95.9579 cm^3
• Polarizability: 36.757416 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.54
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7