[3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase编号: 534931
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(noc1CC)CN(Cc1c(c(c(cc1C)C)COC(=O)C)C)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1c(C)cc(c(c1C)COC(=O)C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-7-19-20-18(21-25-19)10-22(6)9-16-12(2)8-13(3)17(14(16)4)11-24-15(5)23/h8H,7,9-11H2,1-6H3
• InChIKey: RVAMLXTYTGMDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC传统名: [3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• 别名: 3-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-2,4,6-trimethylbenzyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.29142
• LogD (pH = 7.4): 3.9119616
• Log P: 3.9299154
• 摩尔折射率: 99.4987 cm^3
• 极化性: 37.265587 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.32
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8