(4S)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 583584
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CCCn1ncc(c1)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CCCn1ncc(c1)C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)12-9-18-13(17)16(12)6-4-5-15-8-11(3)7-14-15/h7-8,10,12H,4-6,9H2,1-3H3/t12-/m1/s1
• InChIKey: WEHNIFMFKKFEHY-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-isopropyl-3-[3-(4-methylpyrazol-1-yl)propyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-isopropyl-3-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9717382
• LogD (pH = 7.4): 1.9718608
• Log P: 1.9718623
• Molar Refractivity: 80.2273 cm^3
• Polarizability: 26.662848 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -2.67
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5