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

• ChemBase ID: 570501
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCc2nnc(s2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O3S/c1-10-18-19-13(24-10)5-6-16-14(21)17-11-3-2-4-12(9-11)20-7-8-23-15(20)22/h2-4,9H,5-8H2,1H3,(H2,16,17,21)
• InChIKey: XCCQRMVJTZLAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58338946
• LogD (pH = 7.4): 0.58339185
• Log P: 0.58339244
• Molar Refractivity: 90.5388 cm^3
• Polarizability: 33.26368 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -2.77
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 5