3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase ID: 662819
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCn2c(ncc2)CC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCn1ccnc1CC)c1nnc(o1)C
• InChI: InChI=1S/C18H22N6O3/c1-4-16-19-7-9-24(16)10-8-20-18(25)21-14-11-13(5-6-15(14)26-3)17-23-22-12(2)27-17/h5-7,9,11H,4,8,10H2,1-3H3,(H2,20,21,25)
• InChIKey: KNROLADHDWNGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.18976189
• LogD (pH = 7.4): 0.6082796
• Log P: 0.80321765
• Molar Refractivity: 112.4336 cm^3
• Polarizability: 37.90681 Å^3
• Polar Surface Area: 107.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.819795
• H Acceptors: 5
• H Donor: 2