N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 846327
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C15H16N4O2S/c1-4-11-14(9(2)21-16-11)15(20)19(3)8-10-5-6-12-13(7-10)18-22-17-12/h5-7H,4,8H2,1-3H3
• InChIKey: DZHYJDMGADMLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-ethyl-N,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.535346
• LogD (pH = 7.4): 2.535353
• Log P: 2.5353532
• 摩尔折射率: 85.8349 cm^3
• 极化性: 32.28179 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: 1.29
• LOG S: -2.61
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4