N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 839796
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNc1oc(nn1)CCC
• Canonical SMILES: CCCc1nnc(o1)NCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C14H17N5O2/c1-3-4-13-18-19-14(21-13)15-8-12-16-10-6-5-9(20-2)7-11(10)17-12/h5-7H,3-4,8H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: ILROKMWLJHKTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5-propyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.126286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0880252
• LogD (pH = 7.4): 1.2910055
• Log P: 1.3061094
• Molar Refractivity: 79.6326 cm^3
• Polarizability: 30.292828 Å^3
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -3.39
• Polar Surface Area: 88.86 Å^2
• Rotatable Bonds: 6