methyl 2-({2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate

• ChemBase编号: 86373
• 分子式: C18H18N2O3S2
• 平均质量: 374.47712
• 单一同位素质量: 374.07588445
• SMILES: n1c(c2ccccc2)c(c(o1)C)c1csc(n1)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C18H18N2O3S2/c1-12-17(18(20-23-12)13-6-4-3-5-7-13)14-10-25-15(19-14)8-9-24-11-16(21)22-2/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: GNPAGSVILPNCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({2-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• 别名: methyl 2-({2-[4-(5-methyl-3-phenylisoxazol-4-yl)-1,3-thiazol-2-yl]ethyl}thio)acetate

登记号

• MDL号: MFCD01765162
• PubChem SID: 162073489
• PubChem CID: 2798638

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7558513
• LogD (pH = 7.4): 3.7560458
• Log P: 3.7560482
• 摩尔折射率: 99.9097 cm^3
• 极化性: 40.721134 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true