methyl 4-({2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 200200
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H20O6/c1-13(2)12-26-17-9-10-18-19(11-17)27-14(3)21(20(18)23)28-16-7-5-15(6-8-16)22(24)25-4/h5-11H,1,12H2,2-4H3
• InChIKey: MZIIEAXRAUVXFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256110
• PubChem CID: 1757125

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.248998
• LogD (pH = 7.4): 4.248998
• Log P: 4.248998
• 摩尔折射率: 105.2677 cm^3
• 极化性: 39.94392 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 7
• 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