3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 358844
• Molecular Formular: C14H17N7O3S
• Molecular Mass: 363.39488
• Monoisotopic Mass: 363.11135844
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCSc1nnnn1C
• InChI: InChI=1S/C14H17N7O3S/c1-20-13(17-18-19-20)25-8-5-15-12(22)16-10-3-2-4-11(9-10)21-6-7-24-14(21)23/h2-4,9H,5-8H2,1H3,(H2,15,16,22)
• InChIKey: IDZGZFHWPUPJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.265066
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8845978
• LogD (pH = 7.4): 0.88459724
• Log P: 0.88459784
• Molar Refractivity: 106.1289 cm^3
• Polarizability: 34.512936 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -3.08
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 6