N-[3-(benzyloxy)phenyl]-3-acetamidopyrrolidine-1-carboxamide

• ChemBase ID: 467727
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-15(24)21-18-10-11-23(13-18)20(25)22-17-8-5-9-19(12-17)26-14-16-6-3-2-4-7-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: CBTCKMYHHGHIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzyloxy)phenyl]-3-acetamidopyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[3-(benzyloxy)phenyl]-3-acetamidopyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[3-(benzyloxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.990912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8616292
• LogD (pH = 7.4): 1.8616282
• Log P: 1.8616292
• Molar Refractivity: 100.4271 cm^3
• Polarizability: 38.140003 Å^3
• Polar Surface Area: 70.67 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: 1.81
• LOG S: -3.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5