2-(2,3-dihydro-1H-indol-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxoacetamide

• ChemBase ID: 732960
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: N1(C(=O)C(=O)N[C@@H]2[C@H](COC2)OCC)c2c(CC1)cccc2
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C16H20N2O4/c1-2-22-14-10-21-9-12(14)17-15(19)16(20)18-8-7-11-5-3-4-6-13(11)18/h3-6,12,14H,2,7-10H2,1H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: CEDUPJWEDGTCAX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxoacetamide
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-oxoacetamide
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7557955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7021043
• LogD (pH = 7.4): 0.7020875
• Log P: 0.7021045
• Molar Refractivity: 80.0673 cm^3
• Polarizability: 31.113619 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.76
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4