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

• ChemBase编号: 572709
• 分子式: C14H17N3OS3
• 平均质量: 339.49928
• 单一同位素质量: 339.05337518
• SMILES: s1c(nnc1C)SCCCNC(=O)CSc1ccccc1
• Canonical SMILES: O=C(CSc1ccccc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H17N3OS3/c1-11-16-17-14(21-11)19-9-5-8-15-13(18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,15,18)
• InChIKey: HLFQKKFGMMXMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.764011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.153324
• LogD (pH = 7.4): 2.1533263
• Log P: 2.1533265
• 摩尔折射率: 92.7757 cm^3
• 极化性: 35.15245 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 8