ethyl 2-[methyl({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate

• ChemBase编号: 356276
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(noc1c1cnc(N(CC(=O)OCC)C)cc1)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-4-25-17(24)12-23(3)16-10-9-14(11-20-16)19-21-18(22-26-19)15-8-6-5-7-13(15)2/h5-11H,4,12H2,1-3H3
• InChIKey: WWFROVYYDQAXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[methyl({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate
• IUPAC传统名: ethyl 2-[methyl({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl})amino]acetate
• 别名: ethyl N-methyl-N-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}glycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2548857
• LogD (pH = 7.4): 4.254984
• Log P: 4.2549853
• 摩尔折射率: 120.4155 cm^3
• 极化性: 37.96593 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: 3.56
• LOG S: -5.07
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5