N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase ID: 780923
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)CC(=O)Nc2c(cc(cc2)C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-15-10-11-19(17(3)13-15)23-21(25)14-22(26)24-12-6-9-20(24)18-8-5-4-7-16(18)2/h4-5,7-8,10-11,13,20H,6,9,12,14H2,1-3H3,(H,23,25)
• InChIKey: XCRZRWGAYNKEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.156597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.473896
• LogD (pH = 7.4): 4.473895
• Log P: 4.473896
• Molar Refractivity: 105.8281 cm^3
• Polarizability: 39.784576 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.35
• LOG S: -4.62
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4