N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

• ChemBase编号: 518072
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(CC(=O)N(Cc2cc3c(nsn3)cc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H16N4OS2/c1-9-14(21-10(2)16-9)7-15(20)19(3)8-11-4-5-12-13(6-11)18-22-17-12/h4-6H,7-8H2,1-3H3
• InChIKey: RVPRNSVNRUXKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1632926
• LogD (pH = 7.4): 2.1651492
• Log P: 2.1651728
• 摩尔折射率: 88.1009 cm^3
• 极化性: 34.264893 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4