ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate

• ChemBase编号: 252243
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(sc(c(c1)C)C(=O)OCC)N/C(=N\C)/c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(cc1C)N/C(=N\C)/c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c1-4-20-16(19)14-11(2)10-13(21-14)18-15(17-3)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,17,18)
• InChIKey: MKAYROOSQUHAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate
• IUPAC传统名: ethyl 3-methyl-5-[(Z)-N'-methylbenzeneimidamido]thiophene-2-carboxylate
• 别名: ethyl 3-methyl-5-{[(methylimino)(phenyl)methyl]amino}thiophene-2-carboxylate

登记号

• MDL号: MFCD07681970
• PubChem SID: 164308153
• PubChem CID: 8105872

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1887565
• LogD (pH = 7.4): 4.2531652
• Log P: 4.2540517
• 摩尔折射率: 86.4102 cm^3
• 极化性: 32.14896 Å^3
• 极化表面积: 50.69 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

• 疏水性(logP): 5.11

产品相关信息

• 纯度: 95%