(4S)-4-phenyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,3-oxazolidin-2-one

• ChemBase ID: 672327
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CCCn1nnnc1
• Canonical SMILES: O=C1OC[C@@H](N1CCCn1cnnn1)c1ccccc1
• InChI: InChI=1S/C13H15N5O2/c19-13-18(8-4-7-17-10-14-15-16-17)12(9-20-13)11-5-2-1-3-6-11/h1-3,5-6,10,12H,4,7-9H2/t12-/m1/s1
• InChIKey: NYZVDOZHUQRROB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-phenyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-phenyl-3-[3-(1,2,3,4-tetrazol-1-yl)propyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-phenyl-3-[3-(1H-tetrazol-1-yl)propyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8902166
• LogD (pH = 7.4): 0.8902167
• Log P: 0.8902167
• Molar Refractivity: 84.6277 cm^3
• Polarizability: 27.257534 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.09
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5