3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one

• ChemBase编号: 182564
• 分子式: C24H26O5
• 平均质量: 394.46024
• 单一同位素质量: 394.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H26O5/c1-5-6-16-11-18-21(13-20(16)28-14(2)3)29-15(4)23(24(18)25)17-7-8-19-22(12-17)27-10-9-26-19/h7-8,11-14H,5-6,9-10H2,1-4H3
• InChIKey: QIGCRIQSLSJSEY-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-7-(propan-2-yloxy)-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-isopropoxy-2-methyl-6-propylchromen-4-one

登记号

• PubChem SID: 164238474
• PubChem CID: 984118

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.071044
• LogD (pH = 7.4): 5.071044
• Log P: 5.071044
• 摩尔折射率: 112.3905 cm^3
• 极化性: 43.06171 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds