2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 459472
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(oc(n1)CN(C(=O)COc1c(nc(cc1)C)CC)C)c1ccccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-4-16-17(11-10-14(2)21-16)26-13-19(25)24(3)12-18-22-23-20(27-18)15-8-6-5-7-9-15/h5-11H,4,12-13H2,1-3H3
• InChIKey: BIYVXKUZKXOCBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.536362
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86847055
• LogD (pH = 7.4): 1.4660424
• Log P: 1.4834207
• 摩尔折射率: 111.8412 cm^3
• 极化性: 39.039818 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7