2-[5-(2,6-dichlorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine

• ChemBase编号: 651637
• 分子式: C13H8Cl2N4O2
• 平均质量: 323.13422
• 单一同位素质量: 322.00243088
• SMILES: c1(nc(on1)COc1c(Cl)cccc1Cl)c1nccnc1
• Canonical SMILES: Clc1cccc(c1OCc1onc(n1)c1cnccn1)Cl
• InChI: InChI=1S/C13H8Cl2N4O2/c14-8-2-1-3-9(15)12(8)20-7-11-18-13(19-21-11)10-6-16-4-5-17-10/h1-6H,7H2
• InChIKey: WNKSMKXXAFNAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,6-dichlorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• IUPAC传统名: 2-[5-(2,6-dichlorophenoxymethyl)-1,2,4-oxadiazol-3-yl]pyrazine
• 别名: 2-{5-[(2,6-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8930736
• LogD (pH = 7.4): 2.8930738
• Log P: 2.8930738
• 摩尔折射率: 87.4118 cm^3
• 极化性: 29.943827 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.05
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4