N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 317005
• Molecular Formular: C15H17NO4S
• Molecular Mass: 307.36478
• Monoisotopic Mass: 307.08782903
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(OCC(=C)C)cccc2)C=C1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H17NO4S/c1-11(2)9-20-14-6-4-3-5-13(14)15(17)16-12-7-8-21(18,19)10-12/h3-8,12H,1,9-10H2,2H3,(H,16,17)
• InChIKey: IFOJVBJIDXCPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203941
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96075034
• LogD (pH = 7.4): 0.96075034
• Log P: 0.9607504
• Molar Refractivity: 80.4021 cm^3
• Polarizability: 31.558008 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.31
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5