2-ethyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 768800
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C12H16N4O2S/c1-5-10-13-8(3)11(18-10)12(17)16(4)6-9-7(2)14-15-19-9/h5-6H2,1-4H3
• InChIKey: XPHQVTANRPPUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66512024
• LogD (pH = 7.4): 0.6651218
• Log P: 0.66512185
• 摩尔折射率: 72.462 cm^3
• 极化性: 26.615784 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4