N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase ID: 681502
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCC1)CCCC(=O)NC(c1cc(c(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-4-17(16-10-9-14(2)15(3)13-16)20-18(22)7-5-11-21-12-6-8-19(21)23/h9-10,13,17H,4-8,11-12H2,1-3H3,(H,20,22)
• InChIKey: WYCOTBAHOFMZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• Synonyms: N-[1-(3,4-dimethylphenyl)propyl]-4-(2-oxopyrrolidin-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Log P: 2.754871
• Molar Refractivity: 93.0503 cm^3
• Polarizability: 35.7975 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.834246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7548707
• LogD (pH = 7.4): 2.754871

供应商提供(Chembridge)

• Log P: 2.45
• LOG S: -3.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1