3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl 3-methoxybenzoate

• ChemBase编号: 193799
• 分子式: C29H26O7
• 平均质量: 486.51254
• 单一同位素质量: 486.16785317
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(OC)ccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cccc(c1)OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H26O7/c1-4-6-18-14-22-25(16-24(18)36-29(31)20-7-5-8-21(13-20)32-3)35-17(2)27(28(22)30)19-9-10-23-26(15-19)34-12-11-33-23/h5,7-10,13-16H,4,6,11-12H2,1-3H3
• InChIKey: FIMKYZWQLLCKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl 3-methoxybenzoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl 3-methoxybenzoate

登记号

• PubChem SID: 164249709
• PubChem CID: 1573261

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9590964
• LogD (pH = 7.4): 5.9590964
• Log P: 5.9590964
• 摩尔折射率: 135.026 cm^3
• 极化性: 51.537712 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds