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

• ChemBase编号: 435271
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1CN(Cc1nccnc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C16H17N5O2/c1-21(10-13-9-17-7-8-18-13)11-15-19-16(20-23-15)12-3-5-14(22-2)6-4-12/h3-9H,10-11H2,1-2H3
• InChIKey: SQBWDZZNPYWEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3106177
• LogD (pH = 7.4): 1.466282
• Log P: 1.4686759
• 摩尔折射率: 96.1947 cm^3
• 极化性: 33.081253 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -0.61
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5