5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1-methoxypropan-2-yl)pyridin-2-amine

• ChemBase ID: 850095
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(COC)C)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-12(11-24-2)21-16-8-5-14(10-20-16)18-22-17(23-25-18)9-13-3-6-15(19)7-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)
• InChIKey: PZMHYSSZMWOGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1-methoxypropan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1-methoxypropan-2-yl)pyridin-2-amine
• Synonyms: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-1-methylethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.993137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.438734
• LogD (pH = 7.4): 3.5491009
• Log P: 3.5507166
• Molar Refractivity: 105.1511 cm^3
• Polarizability: 35.048523 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -5.1
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6