N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-ethylpentanamide

• ChemBase ID: 571392
• Molecular Formular: C11H19NO3S
• Molecular Mass: 245.33846
• Monoisotopic Mass: 245.10856447
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CC(CC)CC
• Canonical SMILES: CCC(CC(=O)NC1C=CS(=O)(=O)C1)CC
• InChI: InChI=1S/C11H19NO3S/c1-3-9(4-2)7-11(13)12-10-5-6-16(14,15)8-10/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)
• InChIKey: RYRBCMABYYNEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61089677
• LogD (pH = 7.4): 0.61089694
• Log P: 0.61089706
• Molar Refractivity: 62.8022 cm^3
• Polarizability: 25.432148 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: 0.58
• LOG S: -1.49
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5