3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide

• ChemBase ID: 315830
• Molecular Formular: C15H14ClFN2O
• Molecular Mass: 292.7358632
• Monoisotopic Mass: 292.07786898
• SMILES: c1(c(c(Cl)ccc1)F)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C15H14ClFN2O/c1-10-4-2-5-11(19-10)8-9-18-15(20)12-6-3-7-13(16)14(12)17/h2-7H,8-9H2,1H3,(H,18,20)
• InChIKey: JLMDEDAPIIEMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-chloro-2-fluoro-N-[2-(6-methylpyridin-2-yl)ethyl]benzamide
• Synonyms: 3-chloro-2-fluoro-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.925129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5620432
• LogD (pH = 7.4): 2.7479742
• Log P: 2.7509642
• Molar Refractivity: 76.2787 cm^3
• Polarizability: 28.89593 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.68
• LOG S: -5.15
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4