4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-[2-(propan-2-yl)phenyl]butanamide

• ChemBase ID: 324447
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)CCC(=O)Nc2c(C(C)C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)N1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-16(2)17-8-3-4-9-18(17)25-22(29)13-14-23(30)28-15-7-12-21(28)24-26-19-10-5-6-11-20(19)27-24/h3-6,8-11,16,21H,7,12-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: NZWCOHBLIPTFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-[2-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: 4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-N-(2-isopropylphenyl)-4-oxobutanamide
• Synonyms: 4-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N-(2-isopropylphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5157502
• LogD (pH = 7.4): 3.6213067
• Log P: 3.622889
• Molar Refractivity: 117.7571 cm^3
• Polarizability: 46.102047 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.48
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6