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

• ChemBase编号: 550136
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OCC)CC=C)C)c1ccncc1
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H24N4O2/c1-4-6-18-13-16(7-8-19(18)26-5-2)14-25(3)15-20-23-21(24-27-20)17-9-11-22-12-10-17/h4,7-13H,1,5-6,14-15H2,2-3H3
• InChIKey: BWERPNXDYHIBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (3-allyl-4-ethoxybenzyl)methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6037595
• LogD (pH = 7.4): 3.8665206
• Log P: 3.9753168
• 摩尔折射率: 117.9097 cm^3
• 极化性: 41.10565 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.68
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 9