1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 460205
• Molecular Formular: C17H20N6O5
• Molecular Mass: 388.3779
• Monoisotopic Mass: 388.14951777
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc(c2nnc(o2)CC)ccc1OC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cc(ccc1OC)c1nnc(o1)CC
• InChI: InChI=1S/C17H20N6O5/c1-4-14-21-22-16(27-14)10-5-6-12(26-3)11(7-10)19-17(24)18-8-13-20-15(9-25-2)28-23-13/h5-7H,4,8-9H2,1-3H3,(H2,18,19,24)
• InChIKey: YSQKKYLYNKXQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790767
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.894193
• LogD (pH = 7.4): 0.8941763
• Log P: 0.8941934
• Molar Refractivity: 111.6859 cm^3
• Polarizability: 37.085815 Å^3
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 0.02
• LOG S: -3.36
• Polar Surface Area: 137.43 Å^2
• Rotatable Bonds: 8