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

• ChemBase编号: 756318
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(c2nc(no2)C2COCC2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1c1onc(n1)C1COCC1)C(C)C
• InChI: InChI=1S/C13H17N3O2S/c1-7(2)13-14-8(3)10(19-13)12-15-11(16-18-12)9-4-5-17-6-9/h7,9H,4-6H2,1-3H3
• InChIKey: JFUVELLZCMJGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-(tetrahydrofuran-3-yl)-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): 2.4675694
• LogD (pH = 7.4): 2.4675994
• Log P: 2.4675996
• 摩尔折射率: 83.6219 cm^3
• 极化性: 28.024202 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.91
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3