ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 182490
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H22O7/c1-3-26-21(24)13-29-16-6-7-17-19(12-16)30-14(2)22(23(17)25)15-5-8-18-20(11-15)28-10-4-9-27-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: WQRZNGNGBGKNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164238400
• PubChem CID: 1548223

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9357474
• LogD (pH = 7.4): 2.9357474
• Log P: 2.9357474
• 摩尔折射率: 109.4476 cm^3
• 极化性: 42.09931 Å^3
• 极化表面积: 80.29 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