2-(dimethylamino)-2-(3-fluorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

• ChemBase编号: 777196
• 分子式: C15H19FN4O2S
• 平均质量: 338.4003632
• 单一同位素质量: 338.12127509
• SMILES: n1c(noc1CNC(=O)C(c1cc(F)ccc1)N(C)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C15H19FN4O2S/c1-20(2)14(10-5-4-6-11(16)7-10)15(21)17-8-13-18-12(9-23-3)19-22-13/h4-7,14H,8-9H2,1-3H3,(H,17,21)
• InChIKey: GEGHVTMWFUUKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.571233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5520286
• LogD (pH = 7.4): 1.8505803
• Log P: 1.971105
• 摩尔折射率: 89.0262 cm^3
• 极化性: 33.438732 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7