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

• ChemBase ID: 722075
• Molecular Formular: C10H14N6O2S
• Molecular Mass: 282.32216
• Monoisotopic Mass: 282.08989472
• SMILES: C(=O)(Nc1snnc1)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cnns1)Cc1nnc(o1)CC
• InChI: InChI=1S/C10H14N6O2S/c1-3-7-13-14-8(18-7)6-16(4-2)10(17)12-9-5-11-15-19-9/h5H,3-4,6H2,1-2H3,(H,12,17)
• InChIKey: WZALLEZPEGUYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.038938813
• LogD (pH = 7.4): 0.03545627
• Log P: 0.038984198
• Molar Refractivity: 71.5304 cm^3
• Polarizability: 25.497993 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.83
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5