N-(2-acetamidophenyl)-2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 558595
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(CC(=O)Nc2c(NC(=O)C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25N5O2/c1-14-7-5-10-18-21(14)26-22(25-18)19-11-6-12-27(19)13-20(29)24-17-9-4-3-8-16(17)23-15(2)28/h3-5,7-10,19H,6,11-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: IAXXLVYUNIPCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidophenyl)-2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(2-acetamidophenyl)-2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9198158
• LogD (pH = 7.4): 2.5378675
• Log P: 2.555238
• Molar Refractivity: 114.3906 cm^3
• Polarizability: 43.927414 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -3.96
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5