N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide

• ChemBase ID: 447174
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c1(c(CNC(=O)CN(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CN(CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H17F2N3O2/c1-21(2)10-15(22)20-9-11-4-3-7-19-16(11)23-12-5-6-13(17)14(18)8-12/h3-8H,9-10H2,1-2H3,(H,20,22)
• InChIKey: CQXWKECDRLLMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(dimethylamino)acetamide
• Synonyms: N~1~-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020816727
• LogD (pH = 7.4): 1.6170378
• Log P: 1.9718355
• Molar Refractivity: 82.2344 cm^3
• Polarizability: 31.093515 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.72
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5