prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase编号: 197037
• 分子式: C18H18O7
• 平均质量: 346.33132
• 单一同位素质量: 346.10525292
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCC=C)CC(=O)OC
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C18H18O7/c1-4-7-23-17(20)10-24-12-5-6-13-11(2)14(9-16(19)22-3)18(21)25-15(13)8-12/h4-6,8H,1,7,9-10H2,2-3H3
• InChIKey: MKZJUMIEZRETGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC传统名: prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164252947
• PubChem CID: 1750211

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9459816
• LogD (pH = 7.4): 1.9459816
• Log P: 1.9459816
• 摩尔折射率: 87.7028 cm^3
• 极化性: 34.308983 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 9
• 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