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

• ChemBase ID: 424501
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c2c([nH]c1CCCNc1oc(nn1)C)ccc(c2C)C
• Canonical SMILES: Cc1nnc(o1)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C15H19N5O/c1-9-6-7-12-14(10(9)2)18-13(17-12)5-4-8-16-15-20-19-11(3)21-15/h6-7H,4-5,8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: XNZUDICNJTVZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74535215
• LogD (pH = 7.4): 1.7593297
• Log P: 1.8711929
• Molar Refractivity: 83.4783 cm^3
• Polarizability: 31.215633 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.63
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5