3-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 848372
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H20N2O5/c1-17(2)15(21)19(16(22)24-17)10-14(20)18-7-6-11-8-13(23-3)5-4-12(11)9-18/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: BBNXZNKGFQDLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-[2-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.041294
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2292296
• LogD (pH = 7.4): 1.2292296
• Log P: 1.2292296
• Molar Refractivity: 85.2858 cm^3
• Polarizability: 33.05747 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3