N-(2-ethylphenyl)-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide

• ChemBase ID: 528996
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(c2nccs2)CCC1)C(=O)CCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H23N3O2S/c1-2-14-6-3-4-7-15(14)21-17(23)9-10-18(24)22-12-5-8-16(22)19-20-11-13-25-19/h3-4,6-7,11,13,16H,2,5,8-10,12H2,1H3,(H,21,23)
• InChIKey: USLBVXULHRPGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide
• Synonyms: N-(2-ethylphenyl)-4-oxo-4-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7082396
• LogD (pH = 7.4): 2.7084024
• Log P: 2.7084045
• Molar Refractivity: 99.5064 cm^3
• Polarizability: 37.72512 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -4.9
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5