2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophene-3-carbonitrile

• ChemBase编号: 231392
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: c12c(c(sc1C(CC(=C2)/C=C/c1ccc(cc1)OCC)(C)C)N)C#N
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C1=Cc2c(C#N)c(sc2C(C1)(C)C)N
• InChI: InChI=1S/C21H22N2OS/c1-4-24-16-9-7-14(8-10-16)5-6-15-11-17-18(13-22)20(23)25-19(17)21(2,3)12-15/h5-11H,4,12,23H2,1-3H3/b6-5+
• InChIKey: HOULKZBIBGUWGG-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6,7-dihydro-1-benzothiophene-3-carbonitrile
• IUPAC传统名: 2-amino-5-[(E)-2-(4-ethoxyphenyl)ethenyl]-7,7-dimethyl-6H-1-benzothiophene-3-carbonitrile
• 别名: 2-Amino-5-[2-(4-ethoxy-phenyl)-vinyl]-7,7-dimethyl-6,7-dihydro-benzo[b]thiophene-3-carbonitrile

登记号

• MDL号: MFCD03980985
• PubChem SID: 164287302
• PubChem CID: 2363699

理论计算性质

• Acid pKa: 19.997906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.02561
• LogD (pH = 7.4): 5.02561
• Log P: 5.02561
• 摩尔折射率: 106.0597 cm^3
• 极化性: 39.493122 Å^3
• 极化表面积: 59.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.659

产品相关信息

• 纯度: 95%