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

• ChemBase编号: 181213
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1oc2cc(O)c(cc2c(=O)c1c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C21H20O5/c1-3-12-9-14-18(11-15(12)22)26-16(4-2)20(21(14)23)13-5-6-17-19(10-13)25-8-7-24-17/h5-6,9-11,22H,3-4,7-8H2,1-2H3
• InChIKey: QAXBZZRFGZXCMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237123
• PubChem CID: 5538613

理论计算性质

• Acid pKa: 6.7262516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.204835
• LogD (pH = 7.4): 3.485956
• Log P: 4.2297206
• 摩尔折射率: 98.6638 cm^3
• 极化性: 37.470676 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