N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-methyl-4-phenylthiophene-3-carboxamide

• ChemBase编号: 516343
• 分子式: C18H21NO3S2
• 平均质量: 363.49424
• 单一同位素质量: 363.09628554
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1csc(c1c1ccccc1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21NO3S2/c1-3-19(15-9-10-24(21,22)12-15)18(20)16-11-23-13(2)17(16)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3
• InChIKey: JDWOXSKWYWVUDZ-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-5-methyl-4-phenylthiophene-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-methyl-4-phenylthiophene-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-methyl-4-phenyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4816577
• LogD (pH = 7.4): 2.481658
• Log P: 2.481658
• 摩尔折射率: 97.5277 cm^3
• 极化性: 39.022896 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4