2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylacetamide

• ChemBase编号: 344465
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: S1(=O)(=O)CC(CC(=O)N(CCOc2c(OCC)cccc2)C)CC1
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H25NO5S/c1-3-22-15-6-4-5-7-16(15)23-10-9-18(2)17(19)12-14-8-11-24(20,21)13-14/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: NRPATFGUYNUKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38209954
• LogD (pH = 7.4): 0.3820997
• Log P: 0.3820997
• 摩尔折射率: 92.0256 cm^3
• 极化性: 36.6365 Å^3
• 极化表面积: 72.91 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: 0.13
• LOG S: -1.91
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8