[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)-1H-pyrrol-3-yl]methanamine

• ChemBase编号: 118043
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: NCc1cc(n(c1C)c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C16H22N2O3/c1-10-6-12(9-17)11(2)18(10)13-7-14(19-3)16(21-5)15(8-13)20-4/h6-8H,9,17H2,1-5H3
• InChIKey: WPYHWVQRLWTGTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)-1H-pyrrol-3-yl]methanamine
• IUPAC传统名: [2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]methanamine
• 别名: {[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)-1H-pyrrol-3-yl]methyl}amine

登记号

• MDL号: MFCD16653360
• PubChem SID: 162098586
• PubChem CID: 45496728

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3997493
• LogD (pH = 7.4): -1.1851032
• Log P: 0.9499
• 摩尔折射率: 93.9728 cm^3
• 极化性: 32.754604 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.13548

产品相关信息

• 纯度: 95+%