N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 384093
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(oc(nn1)CCC)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: CCCc1nnc(o1)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H19N3O3/c1-3-4-14-17-18-15(21-14)16-10(2)11-5-6-12-13(9-11)20-8-7-19-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,18)
• InChIKey: CIQYGWMDCGWTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.258327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.034056
• LogD (pH = 7.4): 2.033492
• Log P: 2.0340636
• Molar Refractivity: 80.3081 cm^3
• Polarizability: 29.63766 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.39
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 5