2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophen-2-yl}acetamide

• ChemBase编号: 231391
• 分子式: C23H23ClN2O2S
• 平均质量: 426.95892
• 单一同位素质量: 426.11687667
• SMILES: c1(c(c2c(s1)C(CC(=C2)/C=C/c1ccc(cc1)OCC)(C)C)C#N)NC(=O)CCl
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C1=Cc2c(C#N)c(sc2C(C1)(C)C)NC(=O)CCl
• InChI: InChI=1S/C23H23ClN2O2S/c1-4-28-17-9-7-15(8-10-17)5-6-16-11-18-19(14-25)22(26-20(27)13-24)29-21(18)23(2,3)12-16/h5-11H,4,12-13H2,1-3H3,(H,26,27)/b6-5+
• InChIKey: AJDLYTNGENKEPN-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophen-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-cyano-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophen-2-yl}acetamide
• 别名: 2-Chloro-N-{3-cyano-5-[2-(4-ethoxy-phenyl)-vinyl]-7,7-dimethyl-6,7-dihydro-benzo[b]thiophen-2-yl}-acetamide

登记号

• MDL号: MFCD03980968
• PubChem SID: 164287301
• PubChem CID: 2363666

理论计算性质

• Acid pKa: 10.192953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.6295815
• LogD (pH = 7.4): 5.628926
• Log P: 5.62959
• 摩尔折射率: 120.9755 cm^3
• 极化性: 45.06693 Å^3
• 极化表面积: 62.12 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): 5.761

产品相关信息

• 纯度: 95%