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

• ChemBase编号: 198747
• 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(CN3CCC(CC3)C)c(cc2)O)oc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H25NO5/c1-15-6-8-25(9-7-15)13-18-20(26)4-3-17-23(27)19(14-30-24(17)18)16-2-5-21-22(12-16)29-11-10-28-21/h2-5,12,14-15,26H,6-11,13H2,1H3
• InChIKey: FKFOFVHUXHEKGO-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-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164254657
• PubChem CID: 5435018

理论计算性质

• Acid pKa: 4.974861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1816626
• LogD (pH = 7.4): 2.2769563
• Log P: 2.28397
• 摩尔折射率: 113.9118 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