ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 229376
• 分子式: C20H22ClNO3S
• 平均质量: 391.91158
• 单一同位素质量: 391.10089225
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCC(C2)C
• InChI: InChI=1S/C20H22ClNO3S/c1-3-25-20(24)16-14-10-9-12(2)11-15(14)26-19(16)22-18(23)17(21)13-7-5-4-6-8-13/h4-8,12,17H,3,9-11H2,1-2H3,(H,22,23)
• InChIKey: RWMLPPCAXGMLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: 2-(2-Chloro-2-phenyl-acetylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03965278
• PubChem SID: 164285286
• PubChem CID: 3854921

理论计算性质

• Acid pKa: 9.904619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.513149
• LogD (pH = 7.4): 6.511876
• Log P: 6.513165
• 摩尔折射率: 105.0406 cm^3
• 极化性: 39.91274 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.304

产品相关信息

• 纯度: 95%