5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide

• ChemBase编号: 240421
• 分子式: C13H13ClN4O2
• 平均质量: 292.72092
• 单一同位素质量: 292.07270336
• SMILES: c1(C(=N)N=O)[nH]cc([nH]c1)Oc1cc(c(cc1)Cl)CC
• Canonical SMILES: O=NC(=N)c1c[nH]c(c[nH]1)Oc1ccc(c(c1)CC)Cl
• InChI: InChI=1S/C13H13ClN4O2/c1-2-8-5-9(3-4-10(8)14)20-12-7-16-11(6-17-12)13(15)18-19/h3-7,15-17H,2H2,1H3
• InChIKey: NPLQBDSYVJIPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide
• IUPAC传统名: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide
• 别名: 5-(4-chloro-3-ethylphenoxy)-N-oxo-1,4-dihydropyrazine-2-carboximidamide

登记号

• MDL号: MFCD22392136
• PubChem SID: 164296331
• PubChem CID: 71756546

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7780427
• LogD (pH = 7.4): 2.1286933
• Log P: 2.1354268
• 摩尔折射率: 95.8318 cm^3
• 极化性: 28.566055 Å^3
• 极化表面积: 86.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.634

产品相关信息

• 纯度: 95%