3-(2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 509395
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CCNCCN2C(=O)OCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCCN1CCOC1=O
• InChI: InChI=1S/C17H23N3O3/c21-16(7-8-18-9-11-19-12-13-23-17(19)22)20-10-3-5-14-4-1-2-6-15(14)20/h1-2,4,6,18H,3,5,7-13H2
• InChIKey: LRXGKDVCTSQWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]amino}ethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.960104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0307634
• LogD (pH = 7.4): -0.54570186
• Log P: 0.99824774
• Molar Refractivity: 86.7261 cm^3
• Polarizability: 33.76136 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6