ethyl 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 349734
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: n1(c(ncc1)C(=O)OCC)CC(c1sccc1)OC
• Canonical SMILES: CCOC(=O)c1nccn1CC(c1cccs1)OC
• InChI: InChI=1S/C13H16N2O3S/c1-3-18-13(16)12-14-6-7-15(12)9-10(17-2)11-5-4-8-19-11/h4-8,10H,3,9H2,1-2H3
• InChIKey: GLWYDXAZORTJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazole-2-carboxylate
• 别名: ethyl 1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2645967
• LogD (pH = 7.4): 2.2664046
• Log P: 2.2664278
• 摩尔折射率: 72.3768 cm^3
• 极化性: 27.8587 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.35
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 7