3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 547381
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCCc2nc(c(s2)C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-13(2)26-16(20-12)8-5-9-19-17(23)21-14-6-3-4-7-15(14)22-10-11-25-18(22)24/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,21,23)
• InChIKey: XQZAFFSCKNWBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.279764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4087293
• LogD (pH = 7.4): 2.4099455
• Log P: 2.4099667
• Molar Refractivity: 100.3781 cm^3
• Polarizability: 37.660778 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.55
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6