2-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)acetamide

• ChemBase ID: 585711
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c12c(ccn1C)c(c1cc(OCC(=O)N)ccc1)ccn2
• Canonical SMILES: NC(=O)COc1cccc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H15N3O2/c1-19-8-6-14-13(5-7-18-16(14)19)11-3-2-4-12(9-11)21-10-15(17)20/h2-9H,10H2,1H3,(H2,17,20)
• InChIKey: XVECRQYCTYZEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenoxy)acetamide
• Synonyms: 2-[3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.580802
• LogD (pH = 7.4): 1.6057391
• Log P: 1.6060683
• Molar Refractivity: 79.3431 cm^3
• Polarizability: 32.268997 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.36
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4