N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide

• ChemBase ID: 335028
• Molecular Formular: C21H19FN2O2
• Molecular Mass: 350.3861632
• Monoisotopic Mass: 350.14305608
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)c2c(F)cccc2)cccn1
• Canonical SMILES: O=C(c1ccccc1F)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H19FN2O2/c1-14-7-5-8-15(2)19(14)26-21-16(9-6-12-23-21)13-24-20(25)17-10-3-4-11-18(17)22/h3-12H,13H2,1-2H3,(H,24,25)
• InChIKey: VPFXRLRWCPSSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-fluorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.89
• Polar Surface Area: 51.22 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.108136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8185873
• LogD (pH = 7.4): 4.8186507
• Log P: 4.818652
• Molar Refractivity: 99.3419 cm^3
• Polarizability: 37.208984 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5