(2-methoxyethyl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine

• ChemBase编号: 124816
• 分子式: C11H20N2O
• 平均质量: 196.2893
• 单一同位素质量: 196.15756327
• SMILES: n1(c(c(cc1C)CNCCOC)C)C
• Canonical SMILES: COCCNCc1cc(n(c1C)C)C
• InChI: InChI=1S/C11H20N2O/c1-9-7-11(10(2)13(9)3)8-12-5-6-14-4/h7,12H,5-6,8H2,1-4H3
• InChIKey: KGTAWIARLXQJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)[(1,2,5-trimethylpyrrol-3-yl)methyl]amine
• 别名: 2-methoxy-N-((1,2,5-trimethyl-1H-pyrrol-3-yl)methyl)ethanamine

登记号

• PubChem SID: 162219169
• PubChem CID: 50850666

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9064847
• LogD (pH = 7.4): -0.5397255
• Log P: 1.187302
• 摩尔折射率: 60.3044 cm^3
• 极化性: 22.905663 Å^3
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true