3-[2-(1,1-dioxo-1λ6-thiolan-3-yl)ethyl]-N-(propan-2-yl)benzamide

• ChemBase ID: 563595
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: S1(=O)(=O)CC(CC1)CCc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)CCC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C16H23NO3S/c1-12(2)17-16(18)15-5-3-4-13(10-15)6-7-14-8-9-21(19,20)11-14/h3-5,10,12,14H,6-9,11H2,1-2H3,(H,17,18)
• InChIKey: VFJBQWADTZEWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]-N-isopropylbenzamide
• Synonyms: 3-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]-N-isopropylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6448174
• LogD (pH = 7.4): 1.6448176
• Log P: 1.6448176
• Molar Refractivity: 84.8191 cm^3
• Polarizability: 33.108685 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.51
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5