2-[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase ID: 853126
• Molecular Formular: C16H21FN2O3S
• Molecular Mass: 340.4129432
• Monoisotopic Mass: 340.12569176
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2c(F)cccc2)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3S/c1-2-8-19(14-7-9-23(21,22)12-14)11-16(20)18-10-13-5-3-4-6-15(13)17/h2-6,14H,1,7-12H2,(H,18,20)
• InChIKey: WJNDFVLGFKEFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• Synonyms: 2-[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]-N-(2-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3350164
• LogD (pH = 7.4): 0.46151805
• Log P: 0.46339473
• Molar Refractivity: 87.3343 cm^3
• Polarizability: 34.38207 Å^3
• Polar Surface Area: 66.48 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: 1.1
• LOG S: -2.62
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7