[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase编号: 86374
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: n1c(c2ccccc2)c(c(o1)C)c1csc(n1)COC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OCc1scc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-12-16(17(21-24-12)13-8-6-5-7-9-13)14-11-25-15(20-14)10-23-18(22)19(2,3)4/h5-9,11H,10H2,1-4H3
• InChIKey: RSIGJLFRZWJOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC传统名: [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
• 别名: [4-(5-methyl-3-phenylisoxazol-4-yl)-1,3-thiazol-2-yl]methyl pivalate

登记号

• MDL号: MFCD01765196
• PubChem SID: 162073490
• PubChem CID: 2798639

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8087664
• LogD (pH = 7.4): 4.808775
• Log P: 4.8087754
• 摩尔折射率: 96.3833 cm^3
• 极化性: 39.58375 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true