(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 201806
• 分子式: C32H22O6
• 平均质量: 502.51348
• 单一同位素质量: 502.14163842
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccccc3)/O2)cc1
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C32H22O6/c1-20-30(26-17-23(13-15-27(26)36-20)35-19-22-10-6-3-7-11-22)32(34)37-24-12-14-25-28(18-24)38-29(31(25)33)16-21-8-4-2-5-9-21/h2-18H,19H2,1H3/b29-16-
• InChIKey: KLFOBCAWXFXBAE-MWLSYYOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257716
• PubChem CID: 1762225

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.7891965
• LogD (pH = 7.4): 6.7891965
• Log P: 6.7891965
• 摩尔折射率: 143.9158 cm^3
• 极化性: 55.68719 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds