N-[(3-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide

• ChemBase ID: 494966
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(C(=O)Nc2c(C(=O)NCc3cc(ccc3)C)cccc2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C22H25N3O3/c1-15-7-5-8-17(13-15)14-23-22(28)18-9-3-4-10-19(18)24-21(27)16(2)25-12-6-11-20(25)26/h3-5,7-10,13,16H,6,11-12,14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: WKVBFKQUDFFERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide
• IUPAC Traditional name: N-[(3-methylphenyl)methyl]-2-[2-(2-oxopyrrolidin-1-yl)propanamido]benzamide
• Synonyms: N-(3-methylbenzyl)-2-{[2-(2-oxopyrrolidin-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.035243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.087327
• LogD (pH = 7.4): 3.0873175
• Log P: 3.087327
• Molar Refractivity: 109.6393 cm^3
• Polarizability: 40.928333 Å^3
• Polar Surface Area: 78.51 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: 3.03
• LOG S: -4.55
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6