N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase ID: 637130
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: C1(C(C1C(=O)NCc1c(Oc2c(F)cccc2)nccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-19(2)16(20(19,3)4)17(24)23-12-13-8-7-11-22-18(13)25-15-10-6-5-9-14(15)21/h5-11,16H,12H2,1-4H3,(H,23,24)
• InChIKey: ISNSHTOTFSKWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8915088
• LogD (pH = 7.4): 3.891563
• Log P: 3.8915637
• Molar Refractivity: 94.0356 cm^3
• Polarizability: 36.467 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.57
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5