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

• ChemBase编号: 853406
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1CN(Cc1c(OCC(=C)C)cccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-15(2)14-25-18-10-5-4-8-16(18)12-24(3)13-19-22-20(23-26-19)17-9-6-7-11-21-17/h4-11H,1,12-14H2,2-3H3
• InChIKey: ICYNGGAPAHIRBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0020733
• LogD (pH = 7.4): 3.8600907
• Log P: 3.8959808
• 摩尔折射率: 111.9465 cm^3
• 极化性: 39.274994 Å^3
• 极化表面积: 64.28 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: 3.09
• LOG S: -3.39
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8