4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide

• ChemBase ID: 315251
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H28N2O5S/c1-3-26-18-8-6-16(14-15(18)2)17(22)7-9-19(23)20-10-13-27(24,25)21-11-4-5-12-21/h6,8,14H,3-5,7,9-13H2,1-2H3,(H,20,23)
• InChIKey: FVSJPEGOVRPAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78361195
• LogD (pH = 7.4): 0.78361195
• Log P: 0.78361195
• Molar Refractivity: 103.8821 cm^3
• Polarizability: 40.762127 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -4.53
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 9