3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one hydrochloride

• ChemBase编号: 183248
• 分子式: C22H24ClNO5
• 平均质量: 417.88266
• 单一同位素质量: 417.13430055
• SMILES: c1(c2c(c(=O)c(co2)c2cc3c(OCCO3)cc2)cc(c1O)CC)CN(C)C.Cl
• Canonical SMILES: CCc1cc2c(=O)c(coc2c(c1O)CN(C)C)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C22H23NO5.ClH/c1-4-13-9-15-21(25)17(12-28-22(15)16(20(13)24)11-23(2)3)14-5-6-18-19(10-14)27-8-7-26-18;/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3;1H
• InChIKey: LBDNFQNKTQQJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-4H-chromen-4-one hydrochloride
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-6-ethyl-7-hydroxychromen-4-one hydrochloride

登记号

• PubChem SID: 164239158
• PubChem CID: 18593584

理论计算性质

• Acid pKa: 5.5764494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8756399
• LogD (pH = 7.4): 2.076382
• Log P: 2.1410258
• 摩尔折射率: 106.8634 cm^3
• 极化性: 40.83449 Å^3
• 极化表面积: 68.23 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds