N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 513584
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c(c(ccc1C)C)C)OCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-6-7-14(2)18(15(13)3)25-12-17(23)21-9-10-22-19(24)16-5-4-8-20-11-16/h4-8,11H,9-10,12H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: NEIMKSYXEZJMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-(2-{[2-(2,3,6-trimethylphenoxy)acetyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.792639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9038188
• LogD (pH = 7.4): 1.9088554
• Log P: 1.9089203
• Molar Refractivity: 96.3555 cm^3
• Polarizability: 36.41215 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: 2.86
• LOG S: -4.13
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7