1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride

• ChemBase编号: 255626
• 分子式: C10H18ClN3O
• 平均质量: 231.72242
• 单一同位素质量: 231.11383989
• SMILES: c1(nc(on1)C)C1(N)CCCCCC1.Cl
• Canonical SMILES: Cc1onc(n1)C1(N)CCCCCC1.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-8-12-9(13-14-8)10(11)6-4-2-3-5-7-10;/h2-7,11H2,1H3;1H
• InChIKey: LBFQVJSFDLNYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• IUPAC传统名: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptan-1-amine hydrochloride
• 别名: 1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptanamine hydrochloride

登记号

• MDL号: MFCD10686679
• PubChem SID: 164311536
• PubChem CID: 42953425

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7464648
• LogD (pH = 7.4): 0.9823536
• Log P: 1.7540463
• 摩尔折射率: 54.7539 cm^3
• 极化性: 20.894543 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.295

产品相关信息

• 纯度: 95%