N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 496178
• 分子式: C15H14ClN3OS2
• 平均质量: 351.87416
• 单一同位素质量: 351.02668176
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1c(Cl)cccc1)CC#C
• Canonical SMILES: C#CCN(C(=O)CSc1nnc(s1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H14ClN3OS2/c1-3-8-19(9-12-6-4-5-7-13(12)16)14(20)10-21-15-18-17-11(2)22-15/h1,4-7H,8-10H2,2H3
• InChIKey: XGLVYXWZDRRABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-(2-chlorobenzyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.583324
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5474813
• LogD (pH = 7.4): 2.5474834
• Log P: 2.5474834
• 摩尔折射率: 92.9075 cm^3
• 极化性: 34.753597 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7