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

• ChemBase ID: 340193
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(n(cc2)C)nccc1c1c(OCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)COc1ccccc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H17N3O2/c1-18-16(21)11-22-15-6-4-3-5-13(15)12-7-9-19-17-14(12)8-10-20(17)2/h3-10H,11H2,1-2H3,(H,18,21)
• InChIKey: UDELTINIAOXSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8178679
• LogD (pH = 7.4): 1.8295925
• Log P: 1.8297443
• Molar Refractivity: 84.2398 cm^3
• Polarizability: 34.118423 Å^3
• Polar Surface Area: 56.15 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: 2.63
• LOG S: -3.6
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4