N-(2-hydroxyethyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase ID: 329149
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCCO)ccc2)CCc1ncn(c1)C
• Canonical SMILES: OCCNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-20-9-12(19-11-20)5-7-21-10-15-13(16(23)18-6-8-22)3-2-4-14(15)17(21)24/h2-4,9,11,22H,5-8,10H2,1H3,(H,18,23)
• InChIKey: YYSKQTYTPXLXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxoisoindoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1668564
• LogD (pH = 7.4): -0.48277566
• Log P: -0.44515634
• Molar Refractivity: 90.3931 cm^3
• Polarizability: 33.302067 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.61
• LOG S: -1.53
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6