ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 51899
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(sc(c(n1)C)C(=O)OCC)N(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c1-3-23-18(22)17-14(2)20-19(24-17)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
• InChIKey: PLGWKBXYWOPZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(diphenylamino)-4-methyl-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD16890145
• PubChem SID: 162056662
• PubChem CID: 49757480

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2619424
• LogD (pH = 7.4): 5.2619433
• Log P: 5.2619433
• 摩尔折射率: 95.0497 cm^3
• 极化性: 36.45677 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 155 - 157 °C; 155-157°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%