methyl 3-[3-(acetyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

• ChemBase编号: 176703
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: C(=O)(C(Cc1cc(ccc1)OC(=O)C)N1C(=O)c2c(C1=O)cccc2)OC
• Canonical SMILES: COC(=O)C(N1C(=O)c2c(C1=O)cccc2)Cc1cccc(c1)OC(=O)C
• InChI: InChI=1S/C20H17NO6/c1-12(22)27-14-7-5-6-13(10-14)11-17(20(25)26-2)21-18(23)15-8-3-4-9-16(15)19(21)24/h3-10,17H,11H2,1-2H3
• InChIKey: CBYNMYYQKRQNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(acetyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate
• IUPAC传统名: methyl 3-[3-(acetyloxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
• 别名: Methyl 2-Phthalimidyl-3-(3’-acetoxyphenyl)propionate; α-[[3-(Acetyloxy)phenyl]methyl]-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetic Acid Methyl Ester; 2-Phthalimidyl-3-(3'-acetoxyphenyl)propionic Acid Methyl Ester

登记号

• CAS号: 1076199-33-1
• PubChem SID: 164232613
• PubChem CID: 45040245

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.373328
• LogD (pH = 7.4): 2.373328
• Log P: 2.373328
• 摩尔折射率: 95.3105 cm^3
• 极化性: 36.347267 Å^3
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Solid