3-{2-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 745744
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12C(N(C(=O)CN3C(=O)OCC3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H22N4O3/c1-14-5-4-8-18(23-14)21-20-16(15-6-2-3-7-17(15)24-20)9-10-26(21)19(27)13-25-11-12-29-22(25)28/h2-8,21,24H,9-13H2,1H3
• InChIKey: HHCUADUIXZSAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(6-methylpyridin-2-yl)-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-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6697801
• LogD (pH = 7.4): 1.6975801
• Log P: 1.6979465
• Molar Refractivity: 106.7706 cm^3
• Polarizability: 42.363346 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.79
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3