ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1-(thiophen-2-ylmethyl)-1H-imidazole-5-carboxylate

• ChemBase编号: 85884
• 分子式: C14H16ClN3O3S2
• 平均质量: 373.87814
• 单一同位素质量: 373.03216107
• SMILES: n1(c(c(NC(=O)CCl)nc1SC)C(=O)OCC)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)nc(n1Cc1cccs1)SC
• InChI: InChI=1S/C14H16ClN3O3S2/c1-3-21-13(20)11-12(16-10(19)7-15)17-14(22-2)18(11)8-9-5-4-6-23-9/h4-6H,3,7-8H2,1-2H3,(H,16,19)
• InChIKey: VIIJHBVAZBUBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-chloroacetamido)-2-(methylsulfanyl)-1-(thiophen-2-ylmethyl)-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-(2-chloroacetamido)-2-(methylsulfanyl)-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
• 别名: ethyl 4-[(2-chloroacetyl)amino]-2-(methylthio)-1-(2-thienylmethyl)-1H-imidazole-5-carboxylate

登记号

• MDL号: MFCD02090142
• PubChem SID: 162073000
• PubChem CID: 2796720

理论计算性质

• Acid pKa: 10.929613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.328069
• LogD (pH = 7.4): 4.3279495
• Log P: 4.328071
• 摩尔折射率: 94.2253 cm^3
• 极化性: 35.187107 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true