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

• ChemBase编号: 547216
• 分子式: C13H16N2O3S2
• 平均质量: 312.40774
• 单一同位素质量: 312.06023438
• SMILES: S1(=O)(=O)CC(N(C(=O)c2[nH]c3c(c2)scc3)CC)CC1
• Canonical SMILES: CCN(C(=O)c1cc2c([nH]1)ccs2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H16N2O3S2/c1-2-15(9-4-6-20(17,18)8-9)13(16)11-7-12-10(14-11)3-5-19-12/h3,5,7,9,14H,2,4,6,8H2,1H3
• InChIKey: ZKXDKFUQXSVILQ-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-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.80664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3134221
• LogD (pH = 7.4): 0.31195015
• Log P: 0.31344098
• 摩尔折射率: 78.0833 cm^3
• 极化性: 31.548386 Å^3
• 极化表面积: 70.24 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: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.08
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3