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

• ChemBase ID: 751813
• Molecular Formular: C16H19N7O2S
• Molecular Mass: 373.43276
• Monoisotopic Mass: 373.13209388
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCCc2sc(nn2)N)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N7O2S/c1-9-5-6-11(14-22-20-10(2)25-14)8-12(9)19-16(24)18-7-3-4-13-21-23-15(17)26-13/h5-6,8H,3-4,7H2,1-2H3,(H2,17,23)(H2,18,19,24)
• InChIKey: TYNSMVBZFNWKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.340782
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6974623
• LogD (pH = 7.4): 0.69746596
• Log P: 0.69746643
• Molar Refractivity: 112.9024 cm^3
• Polarizability: 36.67197 Å^3
• Polar Surface Area: 131.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.41
• LOG S: -2.27
• Polar Surface Area: 131.85 Å^2
• Rotatable Bonds: 6