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

• ChemBase编号: 659524
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: c1(nc(oc1C)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C11H14N4O2S/c1-6-9(18-14-13-6)5-15(4)11(16)10-7(2)17-8(3)12-10/h5H2,1-4H3
• InChIKey: DKZPDDUSUDEGCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4986253
• LogD (pH = 7.4): 0.49862632
• Log P: 0.49862632
• 摩尔折射率: 68.1438 cm^3
• 极化性: 24.796585 Å^3
• 极化表面积: 72.12 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: -0.71
• LOG S: -1.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3