2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole

• ChemBase ID: 480643
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc2c(o1)cccc2)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-2-20-12-9-18-16(20)13-7-10-21(11-8-13)17-19-14-5-3-4-6-15(14)22-17/h3-6,9,12-13H,2,7-8,10-11H2,1H3
• InChIKey: PGOZQQKQCPAKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-1,3-benzoxazole
• Synonyms: 2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0113323
• LogD (pH = 7.4): 2.8289392
• Log P: 2.9669402
• Molar Refractivity: 85.462 cm^3
• Polarizability: 33.37177 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.73
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3