methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate

• ChemBase编号: 192778
• 分子式: C21H24O6
• 平均质量: 372.41166
• 单一同位素质量: 372.15728849
• SMILES: C(=O)(c1ccc(COc2c(cc(C(OC(=O)C)CC)cc2)OC)cc1)OC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OCc1ccc(cc1)C(=O)OC)OC(=O)C
• InChI: InChI=1S/C21H24O6/c1-5-18(27-14(2)22)17-10-11-19(20(12-17)24-3)26-13-15-6-8-16(9-7-15)21(23)25-4/h6-12,18H,5,13H2,1-4H3
• InChIKey: XICTVIAXPGBATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate
• IUPAC传统名: methyl 4-{4-[1-(acetyloxy)propyl]-2-methoxyphenoxymethyl}benzoate

登记号

• PubChem SID: 164248688
• PubChem CID: 2925953

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9987264
• LogD (pH = 7.4): 3.9987264
• Log P: 3.9987264
• 摩尔折射率: 100.5325 cm^3
• 极化性: 39.352463 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds