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

• ChemBase编号: 124819
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: n1(c(cc(c1C)CNCCOC)C)c1ccccc1
• Canonical SMILES: COCCNCc1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C16H22N2O/c1-13-11-15(12-17-9-10-19-3)14(2)18(13)16-7-5-4-6-8-16/h4-8,11,17H,9-10,12H2,1-3H3
• InChIKey: OCYLXJJSBDWZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl](2-methoxyethyl)amine
• 别名: N-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methyl)-2-methoxyethanamine

登记号

• PubChem SID: 162219172
• PubChem CID: 43235422

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3468193
• LogD (pH = 7.4): 0.25645557
• Log P: 1.9515
• 摩尔折射率: 90.4013 cm^3
• 极化性: 31.466902 Å^3
• 极化表面积: 26.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true