2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-1,3-benzodiazole

• ChemBase ID: 846128
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(OCc2nc(no2)CC2CC2)cc1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)OCc1onc(n1)CC1CC1
• InChI: InChI=1S/C20H18N4O2/c1-2-4-17-16(3-1)21-20(22-17)14-7-9-15(10-8-14)25-12-19-23-18(24-26-19)11-13-5-6-13/h1-4,7-10,13H,5-6,11-12H2,(H,21,22)
• InChIKey: KMIVKTVUWDBSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.56328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1153464
• LogD (pH = 7.4): 4.2836123
• Log P: 4.2863116
• Molar Refractivity: 107.6877 cm^3
• Polarizability: 38.68464 Å^3
• Polar Surface Area: 76.83 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.64
• LOG S: -4.83
• Polar Surface Area: 76.83 Å^2