2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide

• ChemBase ID: 565232
• Molecular Formular: C17H25FN2O4S
• Molecular Mass: 372.4548032
• Monoisotopic Mass: 372.15190651
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(CCOc2c(F)cccc2)CC)C)CC1
• Canonical SMILES: CCN(C(=O)CN(C1CCS(=O)(=O)C1)C)CCOc1ccccc1F
• InChI: InChI=1S/C17H25FN2O4S/c1-3-20(9-10-24-16-7-5-4-6-15(16)18)17(21)12-19(2)14-8-11-25(22,23)13-14/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: QGQMFLQPVJZFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide
• Synonyms: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.051637605
• LogD (pH = 7.4): 0.22718988
• Log P: 0.2322054
• Molar Refractivity: 93.7565 cm^3
• Polarizability: 37.17995 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -3.37
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 8