3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]urea

• ChemBase ID: 478961
• Molecular Formular: C11H19N7O3
• Molecular Mass: 297.31366
• Monoisotopic Mass: 297.1549375
• SMILES: c1(n(nnn1)CCCC)NC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C11H19N7O3/c1-2-3-5-18-9(14-15-16-18)13-10(19)12-4-6-17-7-8-21-11(17)20/h2-8H2,1H3,(H2,12,13,14,16,19)
• InChIKey: BEIXAOFPPCETBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.799106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18179947
• LogD (pH = 7.4): 0.16588049
• Log P: 0.18200667
• Molar Refractivity: 87.2628 cm^3
• Polarizability: 27.461626 Å^3
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.27
• LOG S: -2.46
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 7