methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate

• ChemBase编号: 813594
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: O=C(c1c(cc(cc1)N(C)C)OC(=O)C)c1c(cc(cc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)c1ccc(cc1OC(=O)C)N(C)C)NC(=O)C
• InChI: InChI=1S/C21H22N2O6/c1-12(24)22-14-6-8-16(18(10-14)21(27)28-5)20(26)17-9-7-15(23(3)4)11-19(17)29-13(2)25/h6-11H,1-5H3,(H,22,24)
• InChIKey: JJFYFDDURYGGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate
• IUPAC传统名: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-5-acetamidobenzoate
• 别名: 4'-ACETAMIDO-2-ACETOXY-4-DIMETHYLAMINO-2'-METHOXYCARBONYLBENZOPHENONE

登记号

• CAS号: 351421-17-5

理论计算性质

• Acid pKa: 13.510878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3888588
• LogD (pH = 7.4): 2.3890877
• Log P: 2.389091
• 摩尔折射率: 109.0828 cm^3
• 极化性: 40.571842 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%