1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase ID: 610435
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n12c(nnc1CCC2)CNC(=O)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H18N6O3/c23-15(17-10-14-20-19-13-5-2-6-22(13)14)18-11-3-1-4-12(9-11)21-7-8-25-16(21)24/h1,3-4,9H,2,5-8,10H2,(H2,17,18,23)
• InChIKey: LYNVHVDCCZFXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC Traditional name: 1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.057282675
• LogD (pH = 7.4): -0.056914337
• Log P: -0.05690901
• Molar Refractivity: 91.4712 cm^3
• Polarizability: 33.29546 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.16
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4