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

• ChemBase编号: 521685
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1c(noc1Cc1nc(sc1C)C)C1COCC1
• Canonical SMILES: Cc1sc(c(n1)Cc1onc(n1)C1COCC1)C
• InChI: InChI=1S/C12H15N3O2S/c1-7-10(13-8(2)18-7)5-11-14-12(15-17-11)9-3-4-16-6-9/h9H,3-6H2,1-2H3
• InChIKey: IYTNAAXWKWJJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-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): 2.1963756
• LogD (pH = 7.4): 2.2023284
• Log P: 2.202405
• 摩尔折射率: 68.7902 cm^3
• 极化性: 25.443155 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: 0.66
• LOG S: -1.7
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3