N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 697979
• 分子式: C13H17NO5S2
• 平均质量: 331.40778
• 单一同位素质量: 331.05481465
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1scc2c1OCCO2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H17NO5S2/c1-2-14(9-3-6-21(16,17)8-9)13(15)12-11-10(7-20-12)18-4-5-19-11/h7,9H,2-6,8H2,1H3
• InChIKey: SSKHKHFAIQEIEW-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-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1658563
• LogD (pH = 7.4): -0.16585629
• Log P: -0.16585629
• 摩尔折射率: 78.0767 cm^3
• 极化性: 30.812513 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.34
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3