4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide

• ChemBase ID: 515896
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c1(nccs1)C(NC(=O)CCC(=O)c1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NC(c1nccs1)C
• InChI: InChI=1S/C18H22N2O3S/c1-4-23-16-7-5-14(11-12(16)2)15(21)6-8-17(22)20-13(3)18-19-9-10-24-18/h5,7,9-11,13H,4,6,8H2,1-3H3,(H,20,22)
• InChIKey: PBTVZTSPVILWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[1-(1,3-thiazol-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.605638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.510075
• LogD (pH = 7.4): 2.5102396
• Log P: 2.5102441
• Molar Refractivity: 93.9679 cm^3
• Polarizability: 36.15158 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.95
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 8