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

• ChemBase编号: 411411
• 分子式: C13H14ClN3OS2
• 平均质量: 327.85276
• 单一同位素质量: 327.02668176
• SMILES: n1nc(c(s1)CNC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NCc1snnc1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H14ClN3OS2/c1-9-12(20-17-16-9)6-15-13(18)8-19-7-10-4-2-3-5-11(10)14/h2-5H,6-8H2,1H3,(H,15,18)
• InChIKey: PWRDCQGJRLVWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6087217
• LogD (pH = 7.4): 2.6087213
• Log P: 2.6087224
• 摩尔折射率: 84.5956 cm^3
• 极化性: 32.172062 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 2.25
• LOG S: -3.52
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6