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

• ChemBase ID: 460863
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: n1c(noc1CNC(=O)Nc1sc(nn1)CC)c1ccccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O2S/c1-2-11-18-19-14(23-11)17-13(21)15-8-10-16-12(20-22-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,15,17,19,21)
• InChIKey: GNABKTPXNXHVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.331347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4101923
• LogD (pH = 7.4): 2.4097087
• Log P: 2.4101996
• Molar Refractivity: 98.3333 cm^3
• Polarizability: 31.943415 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -3.26
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5