ethyl 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase编号: 195618
• 分子式: C17H20O5
• 平均质量: 304.3377
• 单一同位素质量: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C17H20O5/c1-5-21-15(18)9-7-13-10(2)12-6-8-14(20-4)11(3)16(12)22-17(13)19/h6,8H,5,7,9H2,1-4H3
• InChIKey: KPSNCQZIQKWYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate

登记号

• PubChem SID: 164251528
• PubChem CID: 907187

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9056525
• LogD (pH = 7.4): 2.9056525
• Log P: 2.9056525
• 摩尔折射率: 82.0772 cm^3
• 极化性: 31.814232 Å^3
• 极化表面积: 61.83 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