N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 395678
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c24-17-7-5-16(6-8-17)15-23(13-10-22(30)28-23)12-9-21(29)25-14-11-20-26-18-3-1-2-4-19(18)27-20/h1-8H,9-15H2,(H,25,29)(H,26,27)(H,28,30)
• InChIKey: HEQYYANXANZUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.799422
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5356987
• LogD (pH = 7.4): 2.7585607
• Log P: 2.7624066
• Molar Refractivity: 115.7975 cm^3
• Polarizability: 46.19921 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.65
• LOG S: -4.01
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8