tert-butyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 198923
• 分子式: C23H24O7
• 平均质量: 412.43246
• 单一同位素质量: 412.15220311
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)OC(C)(C)C)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H24O7/c1-23(2,3)30-21(24)13-28-15-7-8-16-18(12-15)29-20(22(16)25)11-14-6-9-17(26-4)19(10-14)27-5/h6-12H,13H2,1-5H3/b20-11-
• InChIKey: MISIQKJSXUDDBF-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC传统名: tert-butyl 2-{[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

登记号

• PubChem SID: 164254833
• PubChem CID: 1803202

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4070976
• LogD (pH = 7.4): 3.4070976
• Log P: 3.4070976
• 摩尔折射率: 111.0952 cm^3
• 极化性: 42.822433 Å^3
• 极化表面积: 80.29 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

• 分类: Derivatives & analogs of Natural Compounds