1-[3-amino-4-(benzyloxy)phenyl]-2-{benzyl[1-(4-methoxyphenyl)propan-2-yl]amino}ethan-1-ol

• ChemBase编号: 161571
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: c1(ccc(cc1)CC(N(CC(c1ccc(c(c1)N)OCc1ccccc1)O)Cc1ccccc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CC(N(CC(c1ccc(c(c1)N)OCc1ccccc1)O)Cc1ccccc1)C
• InChI: InChI=1S/C32H36N2O3/c1-24(19-25-13-16-29(36-2)17-14-25)34(21-26-9-5-3-6-10-26)22-31(35)28-15-18-32(30(33)20-28)37-23-27-11-7-4-8-12-27/h3-18,20,24,31,35H,19,21-23,33H2,1-2H3
• InChIKey: TVLLMHMSGGBZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-amino-4-(benzyloxy)phenyl]-2-{benzyl[1-(4-methoxyphenyl)propan-2-yl]amino}ethan-1-ol
• IUPAC传统名: 1-[3-amino-4-(benzyloxy)phenyl]-2-{benzyl[1-(4-methoxyphenyl)propan-2-yl]amino}ethanol
• 别名: 3-Amino-α-[[[2-(4-methoxyphenyl)-1-methylethyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-benzenemethanol; rac N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-aminophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6

登记号

• PubChem SID: 162255706
• PubChem CID: 54335918

理论计算性质

• Acid pKa: 14.183615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5617707
• LogD (pH = 7.4): 3.56835
• Log P: 6.018695
• 摩尔折射率: 151.2016 cm^3
• 极化性: 58.445503 Å^3
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Dimethylformamide; Ethyl Acetate
• 外观: Yellow Oil