2-methoxyethyl 6-bromo-5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 191050
• 分子式: C17H19BrO7
• 平均质量: 415.23256
• 单一同位素质量: 414.03141495
• SMILES: c1(c2c(oc1C)cc(c(c2)OC(C(=O)OC)C)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OC(C(=O)OC)C)c(c2)Br
• InChI: InChI=1S/C17H19BrO7/c1-9-15(17(20)23-6-5-21-3)11-7-14(12(18)8-13(11)24-9)25-10(2)16(19)22-4/h7-8,10H,5-6H2,1-4H3
• InChIKey: VYCBXZLFZGWTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 6-bromo-5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 6-bromo-5-[(1-methoxy-1-oxopropan-2-yl)oxy]-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164246960
• PubChem CID: 3831198

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.092155
• LogD (pH = 7.4): 3.092155
• Log P: 3.092155
• 摩尔折射率: 92.5512 cm^3
• 极化性: 37.018112 Å^3
• 极化表面积: 84.2 Å^2
• 可自由旋转的化学键: 9
• 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