3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 848419
• 分子式: C11H15N3O2S
• 平均质量: 253.3207
• 单一同位素质量: 253.08849774
• SMILES: n1c(noc1CCc1c(ncs1)C)CCOC
• Canonical SMILES: COCCc1noc(n1)CCc1scnc1C
• InChI: InChI=1S/C11H15N3O2S/c1-8-9(17-7-12-8)3-4-11-13-10(14-16-11)5-6-15-2/h7H,3-6H2,1-2H3
• InChIKey: RYIVWTGLXWTNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6281558
• LogD (pH = 7.4): 1.6298224
• Log P: 1.6298437
• 摩尔折射率: 65.9529 cm^3
• 极化性: 24.327866 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.6
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 6