3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 502664
• Molecular Formular: C16H17ClN2O4
• Molecular Mass: 336.77018
• Monoisotopic Mass: 336.08768471
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H17ClN2O4/c1-16(2)14(21)19(15(22)23-16)9-13(20)18-7-6-11-10(8-18)4-3-5-12(11)17/h3-5H,6-9H2,1-2H3
• InChIKey: AJWZQMTWYRZVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-[2-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.041277
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9909455
• LogD (pH = 7.4): 1.9909455
• Log P: 1.9909455
• Molar Refractivity: 83.6274 cm^3
• Polarizability: 32.437885 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -3.94
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2