({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 751841
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CN(Cc1c(OCC(=C)C)c(OC)ccc1)C)c1ccncc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H24N4O3/c1-15(2)14-27-20-17(6-5-7-18(20)26-4)12-25(3)13-19-23-21(24-28-19)16-8-10-22-11-9-16/h5-11H,1,12-14H2,2-4H3
• InChIKey: LNQTVHMZRBHIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5588257
• LogD (pH = 7.4): 3.2879522
• Log P: 3.3127835
• 摩尔折射率: 118.7817 cm^3
• 极化性: 41.779884 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: 2.62
• LOG S: -3.21
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 9