N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 866061
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(c2c(CNC(=O)COc3c(OC)cccc3)cccn2)cncc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H18N4O3/c1-24-15-6-2-3-7-16(15)25-12-17(23)21-11-14-5-4-8-20-18(14)22-10-9-19-13-22/h2-10,13H,11-12H2,1H3,(H,21,23)
• InChIKey: BPYRODVITWBVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.620864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9660224
• LogD (pH = 7.4): 1.3931721
• Log P: 1.4170427
• Molar Refractivity: 102.5055 cm^3
• Polarizability: 35.378822 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -3.1
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6