3-methyl-N-{3-[2-(2-oxopyrrolidin-1-yl)acetamido]phenyl}benzamide

• ChemBase ID: 768984
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)CCC1)CC(=O)Nc1cc(NC(=O)c2cc(ccc2)C)ccc1
• Canonical SMILES: O=C(CN1CCCC1=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C20H21N3O3/c1-14-5-2-6-15(11-14)20(26)22-17-8-3-7-16(12-17)21-18(24)13-23-10-4-9-19(23)25/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,21,24)(H,22,26)
• InChIKey: OVHCJJPWJKOEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{3-[2-(2-oxopyrrolidin-1-yl)acetamido]phenyl}benzamide
• IUPAC Traditional name: 3-methyl-N-{3-[2-(2-oxopyrrolidin-1-yl)acetamido]phenyl}benzamide
• Synonyms: 3-methyl-N-(3-{[(2-oxopyrrolidin-1-yl)acetyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.161658
• LogD (pH = 7.4): 2.1616573
• Log P: 2.1616583
• Molar Refractivity: 102.0912 cm^3
• Polarizability: 37.43066 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5