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

• ChemBase编号: 185208
• 分子式: C23H26ClNO5
• 平均质量: 431.90924
• 单一同位素质量: 431.14995062
• SMILES: c1(c2c(c(=O)c(co2)c2cc3c(OCCO3)cc2)cc(c1O)CCC)CN(C)C.Cl
• Canonical SMILES: CCCc1cc2c(=O)c(coc2c(c1O)CN(C)C)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H25NO5.ClH/c1-4-5-15-10-16-22(26)18(13-29-23(16)17(21(15)25)12-24(2)3)14-6-7-19-20(11-14)28-9-8-27-19;/h6-7,10-11,13,25H,4-5,8-9,12H2,1-3H3;1H
• InChIKey: FXIKGICQVHXLHY-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]-7-hydroxy-6-propyl-4H-chromen-4-one hydrochloride
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propylchromen-4-one hydrochloride

登记号

• PubChem SID: 164241118
• PubChem CID: 18593585

理论计算性质

• Acid pKa: 5.564068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3249407
• LogD (pH = 7.4): 2.5187309
• Log P: 2.5838585
• 摩尔折射率: 111.4644 cm^3
• 极化性: 42.674034 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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