1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 353007
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-14-7-5-8-15(11-14)9-6-10-20-18(23)16-12-17(22)21(13-16)19(2,3)4/h5,7-8,11,16H,6,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: WRZJKQMEZVQJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 2.49

JChem

• Molar Refractivity: 92.7748 cm^3
• Polarizability: 35.87801 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.034933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4645362
• LogD (pH = 7.4): 2.4645362
• Log P: 2.4645362