2-(1H-1,3-benzodiazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 509494
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(cnc2c1cccc2)CC(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NC1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20(14-25-15-22-18-8-4-5-9-19(18)25)23-17-12-21(27)24(13-17)11-10-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,23,26)
• InChIKey: OGYQFXDHXMJJNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3592699
• LogD (pH = 7.4): 1.6292646
• Log P: 1.6346788
• Molar Refractivity: 102.1371 cm^3
• Polarizability: 40.661423 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -3.79
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6