2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate

• ChemBase编号: 255413
• 分子式: C18H19NO6S
• 平均质量: 377.41156
• 单一同位素质量: 377.09330833
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C(=O)OCC)NC(=O)Oc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)Oc2ccccc2)sc(c1C)C(=O)OCC
• InChI: InChI=1S/C18H19NO6S/c1-4-23-16(20)13-11(3)14(17(21)24-5-2)26-15(13)19-18(22)25-12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,19,22)
• InChIKey: PPJVHTOHIZXHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate
• 别名: diethyl 3-methyl-5-[(phenoxycarbonyl)amino]thiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD01097153
• PubChem SID: 164311323
• PubChem CID: 4684872

理论计算性质

• Log P: 4.8010745
• 摩尔折射率: 96.961 cm^3
• 极化性: 36.7233 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 10.855563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8010726
• LogD (pH = 7.4): 4.80093

分子性质

理化性质

• 疏水性(logP): 4.977

产品相关信息

• 纯度: 95%