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

• ChemBase编号: 545069
• 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(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C15H16N4O2S/c1-4-13-16-9(2)14(21-13)15(20)19(3)8-10-5-6-11-12(7-10)18-22-17-11/h5-7H,4,8H2,1-3H3
• InChIKey: BDIYMJJFSRLXDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethyl-N,4-dimethyl-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): 1.9562029
• LogD (pH = 7.4): 1.9562037
• Log P: 1.9562037
• 摩尔折射率: 84.2708 cm^3
• 极化性: 32.28489 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: 0.55
• LOG S: -1.98
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4