N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 444739
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)CS(=O)(=O)C
• Canonical SMILES: CCNC(=O)c1c(NC(=O)CS(=O)(=O)C)sc2c1CCCC2
• InChI: InChI=1S/C14H20N2O4S2/c1-3-15-13(18)12-9-6-4-5-7-10(9)21-14(12)16-11(17)8-22(2,19)20/h3-8H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: QMVDDJQNIKCAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-(2-methanesulfonylacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-{[(methylsulfonyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.067956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6800201
• LogD (pH = 7.4): 1.6709551
• Log P: 1.680137
• 摩尔折射率: 87.0556 cm^3
• 极化性: 33.028122 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -3.79
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5