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

• ChemBase编号: 716089
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: n1c(noc1CNC(=O)C(c1cc(F)ccc1)N(C)C)Cc1sccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C18H19FN4O2S/c1-23(2)17(12-5-3-6-13(19)9-12)18(24)20-11-16-21-15(22-25-16)10-14-7-4-8-26-14/h3-9,17H,10-11H2,1-2H3,(H,20,24)
• InChIKey: FCUHMJWLPMREEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7175186
• LogD (pH = 7.4): 3.0160744
• Log P: 3.1365948
• 摩尔折射率: 98.1578 cm^3
• 极化性: 36.71292 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: 2.6
• LOG S: -4.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7