(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 200459
• 分子式: C31H22O7
• 平均质量: 506.50218
• 单一同位素质量: 506.13655304
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3oc(cc3)C)/O2)cc1
• Canonical SMILES: Cc1ccc(o1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C31H22O7/c1-18-8-9-22(35-18)16-28-30(32)24-12-10-23(15-27(24)38-28)37-31(33)29-19(2)36-26-13-11-21(14-25(26)29)34-17-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3/b28-16-
• InChIKey: HTZJFPUOQFRATC-NTFVMDSBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256369
• PubChem CID: 1757929

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.049004
• LogD (pH = 7.4): 6.049004
• Log P: 6.049004
• 摩尔折射率: 141.4564 cm^3
• 极化性: 54.309807 Å^3
• 极化表面积: 88.11 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