3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 846083
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H22N2O5/c1-18(2)16(22)20(17(23)25-18)11-15(21)19-9-5-8-14(19)12-6-4-7-13(10-12)24-3/h4,6-7,10,14H,5,8-9,11H2,1-3H3
• InChIKey: IGKAONPNXCHHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.11
• LOG S: -3.53
• Polar Surface Area: 76.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.011387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6549056
• LogD (pH = 7.4): 1.6549056
• Log P: 1.6549056
• Molar Refractivity: 89.1874 cm^3
• Polarizability: 34.889893 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4