7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one

• ChemBase编号: 183070
• 分子式: C19H14O6
• 平均质量: 338.31086
• 单一同位素质量: 338.07903817
• SMILES: c1(c(=O)c2c(oc1C)c1c(OCO1)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1oc2c3OCOc3ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14O6/c1-10-16(11-2-4-13-15(8-11)22-7-6-21-13)17(20)12-3-5-14-19(18(12)25-10)24-9-23-14/h2-5,8H,6-7,9H2,1H3
• InChIKey: FEZKHOWNCKUDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one
• IUPAC传统名: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-2H-[1,3]dioxolo[4,5-h]chromen-6-one

登记号

• PubChem SID: 164238980
• PubChem CID: 928199

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.676007
• LogD (pH = 7.4): 2.676007
• Log P: 2.676007
• 摩尔折射率: 88.2836 cm^3
• 极化性: 33.92139 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds