N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 718901
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(on1)CCNC(=O)COc1c(c(ccc1C)C)C)c1ncccc1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-13-7-8-14(2)19(15(13)3)26-12-17(25)22-11-9-18-23-20(24-27-18)16-6-4-5-10-21-16/h4-8,10H,9,11-12H2,1-3H3,(H,22,25)
• InChIKey: JZYFBAGKOOIQDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6565194
• LogD (pH = 7.4): 3.6565194
• Log P: 3.6565194
• 摩尔折射率: 112.5856 cm^3
• 极化性: 38.976437 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7