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

• ChemBase编号: 546095
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CNc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C17H16N4O4/c1-23-16(22)10-19-14-8-7-12(9-18-14)17-20-15(21-25-17)11-24-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)
• InChIKey: ADNJDXQJIDNWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.404264
• LogD (pH = 7.4): 2.404401
• Log P: 2.4044027
• 摩尔折射率: 101.5663 cm^3
• 极化性: 34.390865 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.47
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7