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

• ChemBase编号: 694703
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(onc1CNC(=O)C(c1ccc(cc1)C)N(C)C)c1sccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1noc(n1)c1cccs1)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-6-8-13(9-7-12)16(22(2)3)17(23)19-11-15-20-18(24-21-15)14-5-4-10-25-14/h4-10,16H,11H2,1-3H3,(H,19,23)
• InChIKey: KUMRQSXJDGMWBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.587866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3771502
• LogD (pH = 7.4): 2.964223
• Log P: 3.2551866
• 摩尔折射率: 108.9216 cm^3
• 极化性: 37.69801 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6