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

• ChemBase编号: 704640
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1noc(n1)Cc1cccs1)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-6-8-14(9-7-13)18(23(2)3)19(24)20-12-16-21-17(25-22-16)11-15-5-4-10-26-15/h4-10,18H,11-12H2,1-3H3,(H,20,24)
• InChIKey: CMLDMUVLYWMKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6113946
• LogD (pH = 7.4): 3.1984634
• Log P: 3.4894311
• 摩尔折射率: 102.9826 cm^3
• 极化性: 38.754597 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: 3.01
• LOG S: -4.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7