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

• ChemBase编号: 585857
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: c1(c2nc(no2)CCOC)sc(nc1C)C(C)C
• Canonical SMILES: COCCc1noc(n1)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C12H17N3O2S/c1-7(2)12-13-8(3)10(18-12)11-14-9(15-17-11)5-6-16-4/h7H,5-6H2,1-4H3
• InChIKey: QGGWLAIEOFMFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-(2-methoxyethyl)-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): 2.3988273
• LogD (pH = 7.4): 2.3988574
• Log P: 2.3988578
• 摩尔折射率: 80.779 cm^3
• 极化性: 26.90822 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.02
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5