methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 182919
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O7/c1-3-4-15-9-16-20(11-19(15)30-13-22(24)26-2)29-12-17(23(16)25)14-5-6-18-21(10-14)28-8-7-27-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3
• InChIKey: UULDPNRKZOCFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164238829
• PubChem CID: 984128

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7194657
• LogD (pH = 7.4): 3.7194657
• Log P: 3.7194657
• 摩尔折射率: 108.2577 cm^3
• 极化性: 42.02432 Å^3
• 极化表面积: 80.29 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