N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 700085
• Molecular Formular: C13H15F2N3O2
• Molecular Mass: 283.2739064
• Monoisotopic Mass: 283.11323318
• SMILES: c1(oc(nn1)CCC)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCCc1nnc(o1)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C13H15F2N3O2/c1-3-4-10-17-18-13(20-10)16-7-8-5-6-9(19-2)12(15)11(8)14/h5-6H,3-4,7H2,1-2H3,(H,16,18)
• InChIKey: PCBOURDYOYWGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.635492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2320852
• LogD (pH = 7.4): 2.2318487
• Log P: 2.2320886
• Molar Refractivity: 71.8279 cm^3
• Polarizability: 25.495232 Å^3
• Polar Surface Area: 60.18 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: 2.36
• LOG S: -3.28
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6