4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol

• ChemBase编号: 177242
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1cc(ccc1C(CNC(CCc1ccc(cc1)O)C)OC)O
• Canonical SMILES: COC(c1ccc(cc1)O)CNC(CCc1ccc(cc1)O)C
• InChI: InChI=1S/C19H25NO3/c1-14(3-4-15-5-9-17(21)10-6-15)20-13-19(23-2)16-7-11-18(22)12-8-16/h5-12,14,19-22H,3-4,13H2,1-2H3
• InChIKey: VPHOYLOAYAAPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol
• IUPAC传统名: 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}-1-methoxyethyl)phenol
• 别名: 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]benzenemethoxymethanol; O-Methyl-optaflexx; O-Methyl-paylean; O-Methyl-topmax 9; O-Methyl Ractopamine; Ractopamine Methyl Ether

登记号

• PubChem SID: 164233152
• PubChem CID: 71751914

理论计算性质

• Acid pKa: 9.176996
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61812997
• LogD (pH = 7.4): 1.5805
• Log P: 2.8999195
• 摩尔折射率: 92.3689 cm^3
• 极化性: 36.163166 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true