2-(4-fluorophenoxy)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 766802
• 分子式: C13H14FN3O2S
• 平均质量: 295.3325632
• 单一同位素质量: 295.07907592
• SMILES: c1(c(nns1)C)CN(C(=O)COc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C13H14FN3O2S/c1-9-12(20-16-15-9)7-17(2)13(18)8-19-11-5-3-10(14)4-6-11/h3-6H,7-8H2,1-2H3
• InChIKey: DGCMJYKYQNUYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(4-fluorophenoxy)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.565659
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6536888
• LogD (pH = 7.4): 1.6536896
• Log P: 1.6536896
• 摩尔折射率: 73.724 cm^3
• 极化性: 27.651018 Å^3
• 极化表面积: 55.32 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: 1.6
• LOG S: -2.72
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5