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

• ChemBase编号: 201496
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c1(c(=O)c2c(c(CN3C(C)CCCC3)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO5/c1-15-4-2-3-9-25(15)13-18-20(26)7-6-17-23(27)19(14-30-24(17)18)16-5-8-21-22(12-16)29-11-10-28-21/h5-8,12,14-15,26H,2-4,9-11,13H2,1H3
• InChIKey: PDDVWHNZUGPPBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257406
• PubChem CID: 5781618

理论计算性质

• Acid pKa: 4.953188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.315094
• LogD (pH = 7.4): 2.4075894
• Log P: 2.4135406
• 摩尔折射率: 113.782 cm^3
• 极化性: 43.86494 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

• 分类: Derivatives & analogs of Natural Compounds