{2-[2-(2-{bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl}bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine

• ChemBase编号: 163844
• 分子式: C70H68N6O10
• 平均质量: 1153.32312
• 单一同位素质量: 1152.49969241
• SMILES: C(N(CCOc1c(cccc1)OCCN(CC(O)COc1c2c(ccc1)[nH]c1c2cccc1)CC(COc1cccc2c1c1c([nH]2)cccc1)O)CC(COc1cccc2c1c1c([nH]2)cccc1)O)C(COc1c2c(ccc1)[nH]c1c2cccc1)O
• Canonical SMILES: OC(CN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CCOc1ccccc1OCCN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CC(COc1cccc2c1c1ccccc1[nH]2)O)COc1cccc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C70H68N6O10/c77-45(41-83-63-29-11-23-57-67(63)49-15-1-5-19-53(49)71-57)37-75(38-46(78)42-84-64-30-12-24-58-68(64)50-16-2-6-20-54(50)72-58)33-35-81-61-27-9-10-28-62(61)82-36-34-76(39-47(79)43-85-65-31-13-25-59-69(65)51-17-3-7-21-55(51)73-59)40-48(80)44-86-66-32-14-26-60-70(66)52-18-4-8-22-56(52)74-60/h1-32,45-48,71-74,77-80H,33-44H2
• InChIKey: ZOLSKKJCANHELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2-{bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl}bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• IUPAC传统名: {2-[2-(2-{bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenoxy]ethyl}bis[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
• 别名: Carvedilol Tetrakisalkylpyrocatechol Impurity; Carvedilol Tetra(alkylpyrocatechol) Impurity

登记号

• PubChem SID: 162257979
• PubChem CID: 71314577

理论计算性质

• Acid pKa: 13.447516
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): 5.3033943
• LogD (pH = 7.4): 8.829462
• Log P: 10.220611
• 摩尔折射率: 330.7382 cm^3
• 极化性: 138.87648 Å^3
• 极化表面积: 205.94 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - C184675

A Carvedilol (C184625) impurity.