N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 733439
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)CCC1CCNC(=O)c1c(c2ncc[nH]2)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2ccccc2c2ncc[nH]2)CCC1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)13-14-25-15(7-8-18(25)26)9-10-23-20(27)17-6-4-3-5-16(17)19-21-11-12-22-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: JWONHFRWACLAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8557668
• LogD (pH = 7.4): -0.5531326
• Log P: 0.5647756
• Molar Refractivity: 115.8298 cm^3
• Polarizability: 40.665237 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -3.0
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 8