{[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 616015
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(noc1CNCc1cc(c(OC(CC)C)cc1)OC)c1cnccc1
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CNCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-4-14(2)26-17-8-7-15(10-18(17)25-3)11-22-13-19-23-20(24-27-19)16-6-5-9-21-12-16/h5-10,12,14,22H,4,11,13H2,1-3H3
• InChIKey: XMMYXHNKEVDIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-methoxyphenyl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: {[3-methoxy-4-(sec-butoxy)phenyl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: (4-sec-butoxy-3-methoxybenzyl)[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9692379
• LogD (pH = 7.4): 3.1147673
• Log P: 3.19278
• 摩尔折射率: 113.7337 cm^3
• 极化性: 40.18157 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 1.74
• LOG S: -2.36
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 9