N-(2-acetamidophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 784551
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)CC(=O)Nc1c(NC(=O)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1CC(=O)Nc1ccccc1NC(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-15(25)22-18-9-3-4-10-19(18)23-21(26)14-24-12-6-11-20(24)16-7-5-8-17(13-16)27-2/h3-5,7-10,13,20H,6,11-12,14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: XWYQVVIQTHGAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(2-acetamidophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[2-(acetylamino)phenyl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71788585
• LogD (pH = 7.4): 2.1783912
• Log P: 2.3725314
• Molar Refractivity: 107.5 cm^3
• Polarizability: 40.359383 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.91
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6