({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 325743
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H26N4O3/c1-5-15-6-8-17(22-12-15)13-25(2)14-21-23-20(24-28-21)11-16-7-9-18(26-3)19(10-16)27-4/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: WLTNGCRTMLWLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1847656
• LogD (pH = 7.4): 3.3859122
• Log P: 3.3891826
• 摩尔折射率: 108.3922 cm^3
• 极化性: 41.177807 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.63
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6