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

• ChemBase编号: 367766
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1CNC(=O)COc1c(c(ccc1C)C)C)c1cnccc1
• Canonical SMILES: O=C(COc1c(C)ccc(c1C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-12-6-7-13(2)18(14(12)3)25-11-16(24)21-10-17-22-19(23-26-17)15-5-4-8-20-9-15/h4-9H,10-11H2,1-3H3,(H,21,24)
• InChIKey: OUEMICFIJNWFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.225646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0728498
• LogD (pH = 7.4): 3.0785465
• Log P: 3.078626
• 摩尔折射率: 108.2582 cm^3
• 极化性: 37.12936 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6