3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 462113
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: N1(C(=O)CN2C(=O)OCC2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CN1CCOC1=O)OC
• InChI: InChI=1S/C17H22N2O5/c1-22-13-3-4-15(23-2)14(9-13)12-5-6-18(10-12)16(20)11-19-7-8-24-17(19)21/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: ZORUUUPWPDCINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.382322
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5724546
• LogD (pH = 7.4): 0.5724546
• Log P: 0.5724546
• Molar Refractivity: 86.6481 cm^3
• Polarizability: 33.65457 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.79
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5