N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-(4-ethoxy-3-methylphenyl)butanamide

• ChemBase ID: 624352
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23NO4S/c1-3-22-16-8-7-14(11-13(16)2)5-4-6-17(19)18-15-9-10-23(20,21)12-15/h7-11,15H,3-6,12H2,1-2H3,(H,18,19)
• InChIKey: FATGPPNJYHIHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-ethoxy-3-methylphenyl)butanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-(4-ethoxy-3-methylphenyl)butanamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-(4-ethoxy-3-methylphenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7256713
• LogD (pH = 7.4): 1.7256712
• Log P: 1.7256713
• Molar Refractivity: 90.0006 cm^3
• Polarizability: 35.61078 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.86
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7