2,2-bis({4-[2-(diethylamino)ethoxy]phenyl})-1,2-diphenylethan-1-one

• ChemBase编号: 162268
• 分子式: C38H46N2O3
• 平均质量: 578.78344
• 单一同位素质量: 578.35084334
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)(c1ccc(cc1)OCCN(CC)CC)c1ccccc1)OCCN(CC)CC
• Canonical SMILES: CCN(CCOc1ccc(cc1)C(C(=O)c1ccccc1)(c1ccc(cc1)OCCN(CC)CC)c1ccccc1)CC
• InChI: InChI=1S/C38H46N2O3/c1-5-39(6-2)27-29-42-35-23-19-33(20-24-35)38(32-17-13-10-14-18-32,37(41)31-15-11-9-12-16-31)34-21-25-36(26-22-34)43-30-28-40(7-3)8-4/h9-26H,5-8,27-30H2,1-4H3
• InChIKey: BAWQPDLWUDPCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis({4-[2-(diethylamino)ethoxy]phenyl})-1,2-diphenylethan-1-one
• IUPAC传统名: 2,2-bis({4-[2-(diethylamino)ethoxy]phenyl})-1,2-diphenylethanone
• 别名: 2,2-Bis[p-[2-(diethylamino)ethoxy]phenyl]-2-phenylacetophenone Dihydrochloride; 2,2-Bis[4-[2-(diethylamino)ethoxy]phenyl]-1,2-diphenylethanone Dihydrochloride

登记号

• PubChem SID: 162256403
• PubChem CID: 71314062

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9440678
• LogD (pH = 7.4): 5.397209
• Log P: 7.88102
• 摩尔折射率: 179.2853 cm^3
• 极化性: 69.42869 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 99-110°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B426250

An impurity of Clomiphene (C587025).