2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 505829
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: s1c(nnc1N)SCC(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CSc1nnc(s1)N)CC#Cc1ccccc1
• InChI: InChI=1S/C17H20N4OS2/c1-2-3-11-21(12-7-10-14-8-5-4-6-9-14)15(22)13-23-17-20-19-16(18)24-17/h4-6,8-9H,2-3,11-13H2,1H3,(H2,18,19)
• InChIKey: RBCUAAUBGOUUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-butyl-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.450408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2453566
• LogD (pH = 7.4): 3.245358
• Log P: 3.2453582
• 摩尔折射率: 99.761 cm^3
• 极化性: 37.7367 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 9