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

• ChemBase编号: 462330
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(CC(=O)OCC)C)cc1
• Canonical SMILES: CCOC(=O)CN(c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C20H22N4O5/c1-5-28-17(25)12-24(2)16-10-9-13(11-21-16)20-22-19(23-29-20)14-7-6-8-15(26-3)18(14)27-4/h6-11H,5,12H2,1-4H3
• InChIKey: MXGPBNLLPKIJSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3629103
• LogD (pH = 7.4): 3.363009
• Log P: 3.3630102
• 摩尔折射率: 128.3007 cm^3
• 极化性: 41.27083 Å^3
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.56
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 5