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

• ChemBase ID: 659699
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: n1nc(oc1CNC(=O)Nc1cc(OCCOC)ccc1)CC
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C15H20N4O4/c1-3-13-18-19-14(23-13)10-16-15(20)17-11-5-4-6-12(9-11)22-8-7-21-2/h4-6,9H,3,7-8,10H2,1-2H3,(H2,16,17,20)
• InChIKey: LEEBNPPTBLIEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.107066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49911976
• LogD (pH = 7.4): 0.499119
• Log P: 0.49911982
• Molar Refractivity: 85.9339 cm^3
• Polarizability: 31.630493 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.21
• LOG S: -2.57
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 8