N-[(2,6-dimethoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 818318
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c1(oc(nn1)CCC)NCc1c(OC)cccc1OC
• Canonical SMILES: CCCc1nnc(o1)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C14H19N3O3/c1-4-6-13-16-17-14(20-13)15-9-10-11(18-2)7-5-8-12(10)19-3/h5,7-8H,4,6,9H2,1-3H3,(H,15,17)
• InChIKey: RLJOQWLBLYPVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(2,6-dimethoxyphenyl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-(2,6-dimethoxybenzyl)-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7890091
• LogD (pH = 7.4): 1.7887026
• Log P: 1.7890135
• Molar Refractivity: 77.8583 cm^3
• Polarizability: 28.521687 Å^3
• Polar Surface Area: 69.41 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: 2.14
• LOG S: -3.05
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 7