(4S)-4-(propan-2-yl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase ID: 339755
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1n(ccn1)C(C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1nccn1C(C)C)C
• InChI: InChI=1S/C13H21N3O2/c1-9(2)11-8-18-13(17)16(11)7-12-14-5-6-15(12)10(3)4/h5-6,9-11H,7-8H2,1-4H3/t11-/m1/s1
• InChIKey: XJWCFVHVBQTTJG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-isopropyl-3-[(1-isopropylimidazol-2-yl)methyl]-1,3-oxazolidin-2-one
• Synonyms: (4S)-4-isopropyl-3-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3264989
• LogD (pH = 7.4): 1.8295063
• Log P: 1.8451288
• Molar Refractivity: 68.2868 cm^3
• Polarizability: 26.66358 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.59
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4