ethyl 2-{2-[(thian-4-yl)amino]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 574497
• 分子式: C13H20N2O2S2
• 平均质量: 300.4401
• 单一同位素质量: 300.09661989
• SMILES: c1(nc(sc1)CCNC1CCSCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC1CCSCC1
• InChI: InChI=1S/C13H20N2O2S2/c1-2-17-13(16)11-9-19-12(15-11)3-6-14-10-4-7-18-8-5-10/h9-10,14H,2-8H2,1H3
• InChIKey: QYNJNFBQDHKEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(thian-4-yl)amino]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(thian-4-ylamino)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-(tetrahydro-2H-thiopyran-4-ylamino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2908252
• LogD (pH = 7.4): -0.30076665
• Log P: 1.8993621
• 摩尔折射率: 79.3958 cm^3
• 极化性: 31.082317 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 0.82
• LOG S: -1.09
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7