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

• ChemBase编号: 184683
• 分子式: C24H28ClNO5
• 平均质量: 445.93582
• 单一同位素质量: 445.16560068
• SMILES: c12c(c(=O)c(c(o2)C)c2cc3c(OCCO3)cc2)cc(c(c1CN(C)C)O)CCC.Cl
• Canonical SMILES: CCCc1cc2c(=O)c(c3ccc4c(c3)OCCO4)c(oc2c(c1O)CN(C)C)C.Cl
• InChI: InChI=1S/C24H27NO5.ClH/c1-5-6-16-11-17-23(27)21(15-7-8-19-20(12-15)29-10-9-28-19)14(2)30-24(17)18(22(16)26)13-25(3)4;/h7-8,11-12,26H,5-6,9-10,13H2,1-4H3;1H
• InChIKey: UPCBVEMAUOIXRO-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-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-2-methyl-6-propylchromen-4-one hydrochloride

登记号

• PubChem SID: 164240593
• PubChem CID: 18593583

理论计算性质

• Acid pKa: 5.555965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5306554
• LogD (pH = 7.4): 2.7193534
• Log P: 2.785099
• 摩尔折射率: 117.2835 cm^3
• 极化性: 44.513817 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: Derivatives & analogs of Natural Compounds