(2S)-N-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 723237
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)[C@H]2NC(=O)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H19N3O4/c1-26-16-8-3-2-7-14(16)18(24)20-12-5-4-6-13(11-12)21-19(25)15-9-10-17(23)22-15/h2-8,11,15H,9-10H2,1H3,(H,20,24)(H,21,25)(H,22,23)/t15-/m0/s1
• InChIKey: XUITZZKTBLLCDS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(2-methoxybenzamido)phenyl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: (2S)-N-{3-[(2-methoxybenzoyl)amino]phenyl}-5-oxopyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768642
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4788437
• LogD (pH = 7.4): 1.478681
• Log P: 1.4788457
• Molar Refractivity: 98.3618 cm^3
• Polarizability: 36.366215 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.47
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5