3-{2-oxo-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 332036
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20N4O3/c26-18(13-24-11-12-28-21(24)27)25-10-8-15-14-5-1-2-6-16(14)23-19(15)20(25)17-7-3-4-9-22-17/h1-7,9,20,23H,8,10-13H2
• InChIKey: IRXHLLTZGFSTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5610952
• LogD (pH = 7.4): 1.566507
• Log P: 1.5665765
• Molar Refractivity: 102.1791 cm^3
• Polarizability: 40.598568 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: 1.2
• LOG S: -4.24
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3