{3-[(naphthalen-2-yloxy)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

• ChemBase编号: 124154
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: n1c(noc1CN)COc1cc2c(cc1)cccc2.Cl
• Canonical SMILES: NCc1onc(n1)COc1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C14H13N3O2.ClH/c15-8-14-16-13(17-19-14)9-18-12-6-5-10-3-1-2-4-11(10)7-12;/h1-7H,8-9,15H2;1H
• InChIKey: XGRHARLHFHUXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(naphthalen-2-yloxy)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• IUPAC传统名: {3-[(naphthalen-2-yloxy)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• 别名: (3-((naphthalen-2-yloxy)methyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

登记号

• PubChem SID: 162218507
• PubChem CID: 51051953

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49522123
• LogD (pH = 7.4): 1.9176849
• Log P: 2.0931559
• 摩尔折射率: 71.5112 cm^3
• 极化性: 28.412502 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl