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

• ChemBase编号: 644233
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(C(=O)Cc1csc(c1)C(=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H15N3O2S2/c1-10(20)15-6-12(9-22-15)7-16(21)19(2)8-11-3-4-13-14(5-11)18-23-17-13/h3-6,9H,7-8H2,1-2H3
• InChIKey: YTIKLUIXKGHWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5900345
• LogD (pH = 7.4): 2.5900347
• Log P: 2.5900347
• 摩尔折射率: 91.3689 cm^3
• 极化性: 35.376945 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.06
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5