3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 363749
• Molecular Formular: C22H19F2N3O3
• Molecular Mass: 411.4013664
• Monoisotopic Mass: 411.13944792
• SMILES: c12C(N(C(=O)CN3C(=O)OCC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCOC1=O)F
• InChI: InChI=1S/C22H19F2N3O3/c23-13-5-6-17(24)16(11-13)21-20-15(14-3-1-2-4-18(14)25-20)7-8-27(21)19(28)12-26-9-10-30-22(26)29/h1-6,11,21,25H,7-10,12H2
• InChIKey: VGRBNAAKWIRXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[1-(2,5-difluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8359916
• LogD (pH = 7.4): 2.8359916
• Log P: 2.8359916
• Molar Refractivity: 105.2159 cm^3
• Polarizability: 40.86091 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -5.09
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3