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

• ChemBase ID: 524443
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c1(nc2c(n1C)cccc2)CNc1oc(nn1)C1CC1
• Canonical SMILES: Cn1c(CNc2nnc(o2)C2CC2)nc2c1cccc2
• InChI: InChI=1S/C14H15N5O/c1-19-11-5-3-2-4-10(11)16-12(19)8-15-14-18-17-13(20-14)9-6-7-9/h2-5,9H,6-8H2,1H3,(H,15,18)
• InChIKey: NTDUKTMYXWLUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.025418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2262751
• LogD (pH = 7.4): 1.3093415
• Log P: 1.3221484
• Molar Refractivity: 76.2374 cm^3
• Polarizability: 28.800924 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.63
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 4