N-(2-ethylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)butanamido]benzamide

• ChemBase ID: 608676
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C(=O)(Nc1c(CC)cccc1)c1cc(NC(=O)CCCN2C(=O)CCC2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H27N3O3/c1-2-17-8-3-4-11-20(17)25-23(29)18-9-5-10-19(16-18)24-21(27)12-6-14-26-15-7-13-22(26)28/h3-5,8-11,16H,2,6-7,12-15H2,1H3,(H,24,27)(H,25,29)
• InChIKey: ICVGJVMFZLXKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)butanamido]benzamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)butanamido]benzamide
• Synonyms: N-(2-ethylphenyl)-3-{[4-(2-oxopyrrolidin-1-yl)butanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1319008
• LogD (pH = 7.4): 3.1319005
• Log P: 3.1319008
• Molar Refractivity: 116.1466 cm^3
• Polarizability: 42.950092 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.96
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8