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

• ChemBase编号: 565232
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-ethyl-N-[2-(2-fluorophenoxy)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.051637605
• LogD (pH = 7.4): 0.22718988
• Log P: 0.2322054
• 摩尔折射率: 93.7565 cm^3
• 极化性: 37.17995 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8