ethyl 2'-amino-2,5'-dioxo-1-(prop-2-en-1-yl)-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

• ChemBase编号: 192241
• 分子式: C25H20N2O6
• 平均质量: 444.4361
• 单一同位素质量: 444.13213637
• SMILES: C12(c3c(OC(=C1C(=O)OCC)N)c1c(oc3=O)cccc1)C(=O)N(c1c2cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)C(=C(N)Oc1c2c(=O)oc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C25H20N2O6/c1-3-13-27-16-11-7-6-10-15(16)25(24(27)30)18-20(33-21(26)19(25)22(28)31-4-2)14-9-5-8-12-17(14)32-23(18)29/h3,5-12H,1,4,13,26H2,2H3
• InChIKey: QFPKHLVAQDYKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2'-amino-2,5'-dioxo-1-(prop-2-en-1-yl)-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate
• IUPAC传统名: ethyl 2'-amino-2,5'-dioxo-1-(prop-2-en-1-yl)spiro[indole-3,4'-pyrano[3,2-c]chromene]-3'-carboxylate

登记号

• PubChem SID: 164248151
• PubChem CID: 3242820

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3015926
• LogD (pH = 7.4): 2.3021233
• Log P: 2.30213
• 摩尔折射率: 129.2984 cm^3
• 极化性: 45.571873 Å^3
• 极化表面积: 108.16 Å^2
• 可自由旋转的化学键: 5
• 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