propan-2-yl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 197071
• 分子式: C19H22O7
• 平均质量: 362.37378
• 单一同位素质量: 362.13655304
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC(C)C
• InChI: InChI=1S/C19H22O7/c1-10(2)25-17(21)9-24-15-7-6-13-11(3)14(8-16(20)23-5)19(22)26-18(13)12(15)4/h6-7,10H,8-9H2,1-5H3
• InChIKey: UZEUJXJWYKBWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164252981
• PubChem CID: 1750304

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5015361
• LogD (pH = 7.4): 2.5015361
• Log P: 2.5015361
• 摩尔折射率: 92.7487 cm^3
• 极化性: 36.315453 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 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