3-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 653508
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: n1c(noc1C(C)C)Cn1c(c2sc(cc2)C2OCCCC2)ncc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)18-20-16(21-24-18)11-22-9-8-19-17(22)15-7-6-14(25-15)13-5-3-4-10-23-13/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: UHENMSVPRIXKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[5-(oxan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-isopropyl-3-({2-[5-(oxan-2-yl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• Synonyms: 5-isopropyl-3-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 37.179733 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.751501
• LogD (pH = 7.4): 3.9914598
• Log P: 3.9957962
• Molar Refractivity: 107.4459 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.69