N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxy)ethane-1-sulfonamide

• ChemBase编号: 612415
• 分子式: C15H23NO5S2
• 平均质量: 361.47682
• 单一同位素质量: 361.10176484
• SMILES: S(=O)(=O)(N(C1CS(=O)(=O)CC1)CC)CCOc1ccc(cc1)C
• Canonical SMILES: CCN(S(=O)(=O)CCOc1ccc(cc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23NO5S2/c1-3-16(14-8-10-22(17,18)12-14)23(19,20)11-9-21-15-6-4-13(2)5-7-15/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: GAZOYRBNEGNQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxy)ethane-1-sulfonamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(4-methylphenoxy)ethanesulfonamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-(4-methylphenoxy)ethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3586544
• LogD (pH = 7.4): 0.3586544
• Log P: 0.3586544
• 摩尔折射率: 88.8771 cm^3
• 极化性: 36.32717 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.22
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 6