N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 824040
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H16N4O2S/c1-3-4-11-8-14(16-21-11)15(20)19(2)9-10-5-6-12-13(7-10)18-22-17-12/h5-8H,3-4,9H2,1-2H3
• InChIKey: XIKUNJBJZHIZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0563884
• LogD (pH = 7.4): 3.0563886
• Log P: 3.0563886
• 摩尔折射率: 85.3695 cm^3
• 极化性: 32.36267 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.67
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5