1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 351072
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCCn2nncc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCCn1nncc1
• InChI: InChI=1S/C15H18N6O3/c22-14(16-5-2-7-20-8-6-17-19-20)18-12-3-1-4-13(11-12)21-9-10-24-15(21)23/h1,3-4,6,8,11H,2,5,7,9-10H2,(H2,16,18,22)
• InChIKey: RGGSKDHCOBGPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.269647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.55928653
• LogD (pH = 7.4): 0.5592935
• Log P: 0.55929416
• Molar Refractivity: 98.3427 cm^3
• Polarizability: 32.32725 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.48
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6