[2-(2,3-dimethylphenoxy)ethyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 787858
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(noc1CN(CCOc1c(c(ccc1)C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-5-4-6-17(15(14)2)24-12-11-23(3)13-18-21-19(22-25-18)16-7-9-20-10-8-16/h4-10H,11-13H2,1-3H3
• InChIKey: ZTIGXMGKZQDHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dimethylphenoxy)ethyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(2,3-dimethylphenoxy)ethyl](methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(2,3-dimethylphenoxy)-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.076773
• LogD (pH = 7.4): 3.4590468
• Log P: 3.6118329
• 摩尔折射率: 108.4326 cm^3
• 极化性: 37.51226 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.23
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7