propan-2-yl 2-{[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase编号: 209294
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC(C)C)cc2
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O)C
• InChI: InChI=1S/C24H22O6/c1-14(2)28-23(25)13-27-18-8-9-19-21(12-18)30-22(24(19)26)11-17-10-16-6-4-5-7-20(16)29-15(17)3/h4-12,14-15H,13H2,1-3H3/b22-11-
• InChIKey: RGAFQLCOTKJJQF-JJFYIABZSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

登记号

• PubChem SID: 164265204
• PubChem CID: 16402703

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.70915
• LogD (pH = 7.4): 3.70915
• Log P: 3.70915
• 摩尔折射率: 112.5266 cm^3
• 极化性: 43.001312 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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