N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-ethylacetamide

• ChemBase ID: 758349
• Molecular Formular: C16H20ClNO4S
• Molecular Mass: 357.8523
• Monoisotopic Mass: 357.08015681
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)CC1C=CS(=O)(=O)C1)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H20ClNO4S/c1-3-18(10-13-9-14(17)4-5-15(13)22-2)16(19)8-12-6-7-23(20,21)11-12/h4-7,9,12H,3,8,10-11H2,1-2H3
• InChIKey: FAMUEZLOJNTUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethylacetamide
• IUPAC Traditional name: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-ethylacetamide
• Synonyms: N-(5-chloro-2-methoxybenzyl)-2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786431
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.154031
• LogD (pH = 7.4): 1.1540312
• Log P: 1.1540312
• Molar Refractivity: 90.9113 cm^3
• Polarizability: 35.747013 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.23
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6