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

• ChemBase编号: 635657
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OCC)COC(=O)C)C)c1ncccc1
• Canonical SMILES: CCOc1ccc(cc1COC(=O)C)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C21H24N4O4/c1-4-27-19-9-8-16(11-17(19)14-28-15(2)26)12-25(3)13-20-23-21(24-29-20)18-7-5-6-10-22-18/h5-11H,4,12-14H2,1-3H3
• InChIKey: YEAUMWILUMVUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)methyl acetate
• IUPAC传统名: (2-ethoxy-5-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)methyl acetate
• 别名: 2-ethoxy-5-({methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)benzyl acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6135875
• LogD (pH = 7.4): 2.8348117
• Log P: 2.9319103
• 摩尔折射率: 119.2178 cm^3
• 极化性: 42.1219 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.02
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 10