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

• ChemBase编号: 185040
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H20O5/c1-3-4-13-9-15-18(11-16(13)22)26-12(2)20(21(15)23)14-5-6-17-19(10-14)25-8-7-24-17/h5-6,9-11,22H,3-4,7-8H2,1-2H3
• InChIKey: XIPGJLJFVKPWQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240950
• PubChem CID: 5428917

理论计算性质

• Acid pKa: 6.7146196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.126226
• LogD (pH = 7.4): 3.3987677
• Log P: 4.151767
• 摩尔折射率: 98.7408 cm^3
• 极化性: 37.47058 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds