2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide

• ChemBase ID: 338242
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C17H17N3O4/c1-3-11-8-12(24-18-11)9-19(2)15(21)10-20-16(22)13-6-4-5-7-14(13)17(20)23/h4-8H,3,9-10H2,1-2H3
• InChIKey: KBBHHCZRDNVTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylacetamide
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8764143
• LogD (pH = 7.4): 0.8764175
• Log P: 0.8764176
• Molar Refractivity: 87.0622 cm^3
• Polarizability: 31.970057 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -2.83
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5