3-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 840855
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-2-21-12-9-20-18(21)14-7-10-22(11-8-14)17(24)13-23-15-5-3-4-6-16(15)26-19(23)25/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
• InChIKey: NCAXDAORTYBIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193453
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48636004
• LogD (pH = 7.4): 1.1380655
• Log P: 1.1688664
• Molar Refractivity: 95.9173 cm^3
• Polarizability: 36.71461 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -3.07
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 4