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

• ChemBase编号: 193556
• 分子式: C29H26O6
• 平均质量: 470.51314
• 单一同位素质量: 470.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(C)cccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1ccccc1C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H26O6/c1-4-7-19-14-22-25(16-24(19)35-29(31)21-9-6-5-8-17(21)2)34-18(3)27(28(22)30)20-10-11-23-26(15-20)33-13-12-32-23/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
• InChIKey: MZKNKVLJQPENAK-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 2-methylbenzoate
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl 2-methylbenzoate

登记号

• PubChem SID: 164249466
• PubChem CID: 1606819

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.630189
• LogD (pH = 7.4): 6.630189
• Log P: 6.630189
• 摩尔折射率: 133.604 cm^3
• 极化性: 50.777813 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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