ethyl 2-(2-{[5-(phenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 433077
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: c1(nc(sc1)CCNC(=O)c1noc(c1)COc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1noc(c1)COc1ccccc1
• InChI: InChI=1S/C19H19N3O5S/c1-2-25-19(24)16-12-28-17(21-16)8-9-20-18(23)15-10-14(27-22-15)11-26-13-6-4-3-5-7-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,20,23)
• InChIKey: CQULYUHYLSEWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{[5-(phenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{[5-(phenoxymethyl)-1,2-oxazol-3-yl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.1755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5243406
• LogD (pH = 7.4): 2.5243347
• Log P: 2.524341
• 摩尔折射率: 102.3057 cm^3
• 极化性: 38.727783 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.71
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8