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

• ChemBase编号: 54247
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(nc1C)NC(=O)C1(c2ccccc2)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-3-24-16(22)15-13(2)20-18(25-15)21-17(23)19(11-7-8-12-19)14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,20,21,23)
• InChIKey: FKTSUMCFJNURCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(1-phenylcyclopentaneamido)-1,3-thiazole-5-carboxylate
• 别名: 4-Methyl-2-[(1-phenyl-cyclopentanecarbonyl)-amino] -thiazole-5-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03839529
• PubChem SID: 162059010
• PubChem CID: 4384711

理论计算性质

• Acid pKa: 10.501028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5368414
• LogD (pH = 7.4): 4.5365186
• Log P: 4.536845
• 摩尔折射率: 97.9494 cm^3
• 极化性: 37.290783 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%