5,5-dimethyl-3-(morpholin-4-yl)cyclohex-2-en-1-imine

• ChemBase编号: 229561
• 分子式: C12H20N2O
• 平均质量: 208.3
• 单一同位素质量: 208.15756327
• SMILES: C1(=CC(=N)CC(C1)(C)C)N1CCOCC1
• Canonical SMILES: N=C1C=C(CC(C1)(C)C)N1CCOCC1
• InChI: InChI=1S/C12H20N2O/c1-12(2)8-10(13)7-11(9-12)14-3-5-15-6-4-14/h7,13H,3-6,8-9H2,1-2H3
• InChIKey: NTIXHOXCCITANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(morpholin-4-yl)cyclohex-2-en-1-imine
• IUPAC传统名: 5,5-dimethyl-3-(morpholin-4-yl)cyclohex-2-en-1-imine
• 别名: 5,5-Dimethyl-3-morpholin-4-yl-cyclohex-2-enylideneamine

登记号

• MDL号: MFCD02704034
• PubChem SID: 164285471
• PubChem CID: 3687252

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.196245
• LogD (pH = 7.4): -2.1746142
• Log P: 1.2189381
• 摩尔折射率: 73.684 cm^3
• 极化性: 23.686468 Å^3
• 极化表面积: 36.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%