3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-imidazol-1-yl)butan-2-yl]urea

• ChemBase ID: 709996
• Molecular Formular: C14H22N6O2S
• Molecular Mass: 338.42848
• Monoisotopic Mass: 338.15249497
• SMILES: c1(sc(nn1)CCOCC)NC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NC(Cn1cncc1)CC
• InChI: InChI=1S/C14H22N6O2S/c1-3-11(9-20-7-6-15-10-20)16-13(21)17-14-19-18-12(23-14)5-8-22-4-2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H2,16,17,19,21)
• InChIKey: ZILKLRGTSXYLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(1H-imidazol-1-yl)butan-2-yl]urea
• IUPAC Traditional name: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(imidazol-1-yl)butan-2-yl]urea
• Synonyms: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-N'-[1-(1H-imidazol-1-ylmethyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41769996
• LogD (pH = 7.4): 0.88158303
• Log P: 0.949171
• Molar Refractivity: 90.5243 cm^3
• Polarizability: 33.285748 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.29
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 9