2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 715137
• 分子式: C10H12N4O3S
• 平均质量: 268.29228
• 单一同位素质量: 268.06301126
• SMILES: c1(nc(sc1)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C10H12N4O3S/c1-6-10(14-17-13-6)16-4-3-11-9(15)8-5-18-7(2)12-8/h5H,3-4H2,1-2H3,(H,11,15)
• InChIKey: SADSOAUCUXFPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17398956
• LogD (pH = 7.4): 0.17399253
• Log P: 0.1739926
• 摩尔折射率: 65.138 cm^3
• 极化性: 23.788546 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.22
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5