ethyl 5-{[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate

• ChemBase编号: 841165
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(c(C(=O)NCC(c2sccc2)OC)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCC(c1cccs1)OC
• InChI: InChI=1S/C14H17N3O4S/c1-3-21-14(19)12-11(16-8-17-12)13(18)15-7-9(20-2)10-5-4-6-22-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: RYFXPUAGWHTBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[2-methoxy-2-(2-thienyl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.429155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0016273
• LogD (pH = 7.4): 0.32094702
• Log P: 1.0453746
• 摩尔折射率: 81.4835 cm^3
• 极化性: 30.853771 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.63
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8