[(5-ethylpyridin-2-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 836614
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)COc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-15-9-10-16(20-11-15)12-23(2)13-19-21-18(22-25-19)14-24-17-7-5-4-6-8-17/h4-11H,3,12-14H2,1-2H3
• InChIKey: WQWADVXCZMACSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-{[3-(phenoxymethyl)-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): 3.2736654
• LogD (pH = 7.4): 3.4603913
• Log P: 3.463373
• 摩尔折射率: 96.706 cm^3
• 极化性: 36.893475 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: 2.31
• LOG S: -2.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7