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

• ChemBase ID: 714750
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: o1c(nnc1CCC)NCCc1cc(OC)ccc1
• Canonical SMILES: CCCc1nnc(o1)NCCc1cccc(c1)OC
• InChI: InChI=1S/C14H19N3O2/c1-3-5-13-16-17-14(19-13)15-9-8-11-6-4-7-12(10-11)18-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,15,17)
• InChIKey: VHBZSOGTUGGSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.99836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2353435
• LogD (pH = 7.4): 2.2353356
• Log P: 2.235346
• Molar Refractivity: 76.1501 cm^3
• Polarizability: 27.74768 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.46
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 7