ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate

• ChemBase编号: 261673
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(c(/N=C/N(C)C)scc1c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(/N=C/N(C)C)scc1c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c1-4-20-16(19)14-13(12-8-6-5-7-9-12)10-21-15(14)17-11-18(2)3/h5-11H,4H2,1-3H3/b17-11+
• InChIKey: BXJDJSHXYURFER-GZTJUZNOSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-[(E)-[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate
• 别名: ethyl 2-[[(dimethylamino)methylidene]amino]-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD01910953
• PubChem SID: 164317583
• PubChem CID: 9668808

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7547402
• LogD (pH = 7.4): 3.5045977
• Log P: 3.5334718
• 摩尔折射率: 87.0882 cm^3
• 极化性: 33.588776 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97°C
• 疏水性(logP): 3.876

产品相关信息

• 纯度: 95%