3-(cyclopentyloxy)-N'-hydroxy-4-methoxybenzene-1-carboximidamide

• ChemBase编号: 239606
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(cc(/C(=N\O)/N)ccc1OC)OC1CCCC1
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC1CCCC1)OC)/N
• InChI: InChI=1S/C13H18N2O3/c1-17-11-7-6-9(13(14)15-16)8-12(11)18-10-4-2-3-5-10/h6-8,10,16H,2-5H2,1H3,(H2,14,15)
• InChIKey: IXCVJUBFNZUOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentyloxy)-N'-hydroxy-4-methoxybenzene-1-carboximidamide
• IUPAC传统名: 3-(cyclopentyloxy)-N'-hydroxy-4-methoxybenzenecarboximidamide
• 别名: 3-(cyclopentyloxy)-N'-hydroxy-4-methoxybenzene-1-carboximidamide

登记号

• MDL号: MFCD00830999
• PubChem SID: 164295516
• PubChem CID: 5716101

理论计算性质

• Acid pKa: 9.723121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8025243
• LogD (pH = 7.4): 1.9255786
• Log P: 1.929892
• 摩尔折射率: 68.4198 cm^3
• 极化性: 26.396381 Å^3
• 极化表面积: 77.07 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): 2.154

产品相关信息

• 纯度: 95%