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

• ChemBase编号: 445798
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C17H18N4O2/c1-21(11-14-7-5-6-10-18-14)12-17-19-16(20-23-17)13-22-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
• InChIKey: YHEKXGZSOMVQBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3917382
• LogD (pH = 7.4): 2.5410504
• Log P: 2.5433269
• 摩尔折射率: 87.0638 cm^3
• 极化性: 33.28978 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: 1.29
• LOG S: -1.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7