3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase ID: 314969
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(N2C(=O)OCC2)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)N1CCOC1=O)C
• InChI: InChI=1S/C18H24N6O3/c1-12(2)9-15(16-19-11-20-23(16)3)22-17(25)21-13-5-4-6-14(10-13)24-7-8-27-18(24)26/h4-6,10-12,15H,7-9H2,1-3H3,(H2,21,22,25)
• InChIKey: VOHTZPDXUDFNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2004175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0124428
• LogD (pH = 7.4): 2.0124826
• Log P: 2.0124838
• Molar Refractivity: 112.3125 cm^3
• Polarizability: 37.733074 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: 2.17
• LOG S: -3.77
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6