3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 532979
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-17(26)23-19-13-14-25(16-19)22(27)24-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BAQQOGYVRNATIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-acetamido-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 3-(acetylamino)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.871579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.594859
• LogD (pH = 7.4): 2.5948453
• Log P: 2.5948591
• Molar Refractivity: 109.7831 cm^3
• Polarizability: 41.75085 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.86
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7