3-{[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 555973
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nc(c[nH]1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c1-2-24-14-9-7-13(8-10-14)15-11-20-18(21-15)12-22-16-5-3-4-6-17(16)25-19(22)23/h3-11H,2,12H2,1H3,(H,20,21)
• InChIKey: DXDYFCVWIAMBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.024612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4113934
• LogD (pH = 7.4): 3.083229
• Log P: 3.1070745
• Molar Refractivity: 92.2505 cm^3
• Polarizability: 36.857876 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -4.88
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5