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

• ChemBase编号: 184400
• 分子式: C21H22ClNO5
• 平均质量: 403.85608
• 单一同位素质量: 403.11865049
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C)c1cc2c(OCCO2)cc1.Cl
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccc2c(c1)OCCO2)C.Cl
• InChI: InChI=1S/C21H21NO5.ClH/c1-12-19(13-4-7-17-18(10-13)26-9-8-25-17)20(24)14-5-6-16(23)15(11-22(2)3)21(14)27-12;/h4-7,10,23H,8-9,11H2,1-3H3;1H
• InChIKey: KOWILYXTLKSZGG-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-2-methyl-4H-chromen-4-one hydrochloride
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[(dimethylamino)methyl]-7-hydroxy-2-methylchromen-4-one hydrochloride

登记号

• PubChem SID: 164240310
• PubChem CID: 18774531

理论计算性质

• Acid pKa: 5.3025503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2142243
• LogD (pH = 7.4): 1.2830228
• Log P: 1.3557595
• 摩尔折射率: 103.0403 cm^3
• 极化性: 39.071285 Å^3
• 极化表面积: 68.23 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds