3-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 588012
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(c2n(ccn2)CCc2nc(on2)C2OCCC2)oc2c(c1)cccc2
• Canonical SMILES: C1COC(C1)c1onc(n1)CCn1ccnc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H18N4O3/c1-2-5-14-13(4-1)12-16(25-14)18-20-8-10-23(18)9-7-17-21-19(26-22-17)15-6-3-11-24-15/h1-2,4-5,8,10,12,15H,3,6-7,9,11H2
• InChIKey: YXHRTUCVOKTKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{2-[2-(1-benzofuran-2-yl)imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-{2-[2-(1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.90461
• LogD (pH = 7.4): 2.9895394
• Log P: 2.9907558
• Molar Refractivity: 105.3489 cm^3
• Polarizability: 37.353027 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.12
• LOG S: -2.71
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5