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

• ChemBase ID: 625197
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1n(C2CC2)ccn1
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1nccn1C1CC1)C
• InChI: InChI=1S/C13H19N3O2/c1-9(2)11-8-18-13(17)16(11)7-12-14-5-6-15(12)10-3-4-10/h5-6,9-11H,3-4,7-8H2,1-2H3/t11-/m1/s1
• InChIKey: GGKUKEYGJVXLIZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0210006
• LogD (pH = 7.4): 1.5218358
• Log P: 1.5373104
• Molar Refractivity: 66.3306 cm^3
• Polarizability: 25.94441 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: 1.31
• LOG S: -2.14
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4