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

• ChemBase编号: 190981
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(CN3C(C)CCCC3)c(cc2)O)oc1C
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N2O3S/c1-14-7-5-6-12-26(14)13-17-19(27)11-10-16-22(28)21(15(2)29-23(16)17)24-25-18-8-3-4-9-20(18)30-24/h3-4,8-11,14,27H,5-7,12-13H2,1-2H3
• InChIKey: GTULVKNEFCCPIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246891
• PubChem CID: 5729672

理论计算性质

• Acid pKa: 4.916345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.533581
• LogD (pH = 7.4): 3.6156845
• Log P: 3.6234438
• 摩尔折射率: 119.1916 cm^3
• 极化性: 46.705444 Å^3
• 极化表面积: 62.66 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