5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(2H3)methyl(2H6)propan-2-yl]-1,3-oxazolidin-2-one

• ChemBase ID: 163232
• Molecular Formular: C17H20BrNO3
• Molecular Mass: 366.2496
• Monoisotopic Mass: 365.06265551
• SMILES: c1(cccc2c1oc(c2)C1CN(C(=O)O1)C(C)(C)C)C(Br)C
• Canonical SMILES: O=C1OC(CN1C(C)(C)C)c1cc2c(o1)c(ccc2)C(Br)C
• InChI: InChI=1S/C17H20BrNO3/c1-10(18)12-7-5-6-11-8-13(21-15(11)12)14-9-19(16(20)22-14)17(2,3)4/h5-8,10,14H,9H2,1-4H3
• InChIKey: JXRRVNSRXBCARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[7-(1-bromoethyl)-1-benzofuran-2-yl]-3-[2-(^2H₃)methyl(^2H₆)propan-2-yl]-1,3-oxazolidin-2-one
• Synonyms: 3-(1,1-Dimethylethyl-d9)-5-[7-(1-bromoethyl)-2-benzofuranyl]-2-oxazolidinone; 3-(tert-Butyl-d9)-5-[7-(bromoethyl)-2-benzofuranyl]-2-oxazolidinone(Mixture of Diastereomers)

Database IDs

• CAS Number: 1185084-36-9
• PubChem SID: 162257367
• PubChem CID: 46780930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9714668
• LogD (pH = 7.4): 3.9714668
• Log P: 3.9714668
• Molar Refractivity: 87.9901 cm^3
• Polarizability: 35.08569 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran