ethyl 2-(2-chloro-2-phenylacetamido)-4-phenylthiophene-3-carboxylate

• ChemBase编号: 229377
• 分子式: C21H18ClNO3S
• 平均质量: 399.89052
• 单一同位素质量: 399.06959212
• SMILES: c1(c(c(cs1)c1ccccc1)C(=O)OCC)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C21H18ClNO3S/c1-2-26-21(25)17-16(14-9-5-3-6-10-14)13-27-20(17)23-19(24)18(22)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,23,24)
• InChIKey: RUAYRFOIOHQJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloro-2-phenylacetamido)-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloro-2-phenylacetamido)-4-phenylthiophene-3-carboxylate
• 别名: 2-(2-Chloro-2-phenyl-acetylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03965290
• PubChem SID: 164285287
• PubChem CID: 3511768

理论计算性质

• Acid pKa: 9.792978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.2886567
• LogD (pH = 7.4): 6.2870116
• Log P: 6.2886777
• 摩尔折射率: 108.2079 cm^3
• 极化性: 42.503998 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.101

产品相关信息

• 纯度: 95%