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

• ChemBase编号: 838684
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1c(noc1CN(CCOc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-21(11-12-22-14-7-3-2-4-8-14)13-16-19-17(20-23-16)15-9-5-6-10-18-15/h2-10H,11-13H2,1H3
• InChIKey: NEIFCRYUDMNVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenoxyethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(2-phenoxyethyl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-2-phenoxy-N-{[3-(2-pyridinyl)-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): 1.4954426
• LogD (pH = 7.4): 2.8557458
• Log P: 2.9993322
• 摩尔折射率: 97.9782 cm^3
• 极化性: 33.9917 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: 2.27
• LOG S: -1.92
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7