methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amine hydrochloride

• ChemBase编号: 143827
• 分子式: C8H16ClN3O
• 平均质量: 205.68514
• 单一同位素质量: 205.09818983
• SMILES: CC(C)c1nc(no1)CCNC.Cl
• Canonical SMILES: CNCCc1noc(n1)C(C)C.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-6(2)8-10-7(11-12-8)4-5-9-3;/h6,9H,4-5H2,1-3H3;1H
• InChIKey: ZAIICTZAYUBGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl})amine hydrochloride
• IUPAC传统名: [2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl](methyl)amine hydrochloride
• 别名: 2-(5-Isopropyl-1,2,4-oxadiazol-3-yl)-N-methylethanamine hydrochloride

登记号

• MDL号: MFCD18071220
• PubChem SID: 162238044
• PubChem CID: 53398882

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8846427
• LogD (pH = 7.4): -0.6139043
• Log P: 1.3724592
• 摩尔折射率: 47.7743 cm^3
• 极化性: 17.867823 Å^3
• 极化表面积: 50.95 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

• Empirical Formula (Hill Notation): C8H16ClN3O

详细说明

Sigma Aldrich - CBR00862

Other Notes
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