N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 398224
• 分子式: C13H15NO3S2
• 平均质量: 297.3931
• 单一同位素质量: 297.04933535
• SMILES: S1(=O)(=O)CC(NC(=O)c2sc3c(c2)CCCC3)C=C1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H15NO3S2/c15-13(14-10-5-6-19(16,17)8-10)12-7-9-3-1-2-4-11(9)18-12/h5-7,10H,1-4,8H2,(H,14,15)
• InChIKey: UNSPMFAIRANJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.674617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6413856
• LogD (pH = 7.4): 1.6413856
• Log P: 1.6413856
• 摩尔折射率: 74.8044 cm^3
• 极化性: 28.955673 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.73
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 2