N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 733561
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c([nH]1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-10-15(13-25(19)12-14-4-3-8-21-11-14)20(27)22-9-7-18-23-16-5-1-2-6-17(16)24-18/h1-6,8,11,15H,7,9-10,12-13H2,(H,22,27)(H,23,24)
• InChIKey: UGOOVHFJLDDPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.031818844
• LogD (pH = 7.4): 0.26230788
• Log P: 0.26716337
• Molar Refractivity: 99.9646 cm^3
• Polarizability: 39.75394 Å^3
• Polar Surface Area: 90.98 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: -0.03
• LOG S: -1.83
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6