N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 222257
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)NCCc1nc[nH]c1)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H18N4O4/c1-25-7-6-21-16(23)13-3-2-11(8-14(13)17(21)24)15(22)19-5-4-12-9-18-10-20-12/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,19,22)
• InChIKey: AUOLQZQULZBFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide

Database IDs

• PubChem SID: 164278167
• PubChem CID: 39377856

CALCULATED PROPERTIES

• Acid pKa: 13.03065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9201709
• LogD (pH = 7.4): -0.18309893
• Log P: -0.13107233
• Molar Refractivity: 90.9747 cm^3
• Polarizability: 33.36754 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds