N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 404370
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)CCC1)C(C(=O)NCCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C1CCCN1C(C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H20N4O2/c1-11(20-10-4-7-15(20)21)16(22)17-9-8-14-18-12-5-2-3-6-13(12)19-14/h2-3,5-6,11H,4,7-10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: BRWIFZKBNLOJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20175038
• LogD (pH = 7.4): 0.4246124
• Log P: 0.42845827
• Molar Refractivity: 82.0015 cm^3
• Polarizability: 32.90273 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -1.74
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5