1-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 536518
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C19H18N2O5/c1-26-16-8-3-2-7-15(16)18(23)20-13-5-4-6-14(10-13)21-11-12(19(24)25)9-17(21)22/h2-8,10,12H,9,11H2,1H3,(H,20,23)(H,24,25)
• InChIKey: LMVPNYZZVZHGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{3-[(2-methoxybenzoyl)amino]phenyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7002048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18371812
• LogD (pH = 7.4): -1.690501
• Log P: 1.6148907
• Molar Refractivity: 95.0148 cm^3
• Polarizability: 35.689438 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -3.8
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5