N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 763389
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c12c(non1)ccc(c2)CNc1oc(nn1)CCC
• Canonical SMILES: CCCc1nnc(o1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C12H13N5O2/c1-2-3-11-14-15-12(18-11)13-7-8-4-5-9-10(6-8)17-19-16-9/h4-6H,2-3,7H2,1H3,(H,13,15)
• InChIKey: XPFADFMJHMZUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4543725
• LogD (pH = 7.4): 1.454209
• Log P: 1.4543787
• Molar Refractivity: 71.0087 cm^3
• Polarizability: 26.128128 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -2.71
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5