N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 629167
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C19H21N3O3S/c1-12-6-7-13(2)19(14(12)3)24-11-17(23)20-10-16-21-18(25-22-16)9-15-5-4-8-26-15/h4-8H,9-11H2,1-3H3,(H,20,23)
• InChIKey: LRTMUKLZTBOAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.2365055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.186268
• LogD (pH = 7.4): 4.1862626
• Log P: 4.1862683
• 摩尔折射率: 101.2402 cm^3
• 极化性: 37.784 Å^3
• 极化表面积: 77.25 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: 3.21
• LOG S: -4.65
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7