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

• ChemBase编号: 182684
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22O5/c1-4-5-14-10-16-19(12-18(14)24-3)27-13(2)21(22(16)23)15-6-7-17-20(11-15)26-9-8-25-17/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: JQPWFTJHYDCVGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238594
• PubChem CID: 984132

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.297661
• LogD (pH = 7.4): 4.297661
• Log P: 4.297661
• 摩尔折射率: 103.2231 cm^3
• 极化性: 39.38118 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 4
• 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