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

• ChemBase编号: 191190
• 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(oc1C)c(CN1CCC(CC1)C)c(cc2)O
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1oc(C)c(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H24N2O3S/c1-14-9-11-26(12-10-14)13-17-19(27)8-7-16-22(28)21(15(2)29-23(16)17)24-25-18-5-3-4-6-20(18)30-24/h3-8,14,27H,9-13H2,1-2H3
• InChIKey: FUTJYHVXSCCQDJ-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-[(4-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-4-one

登记号

• PubChem SID: 164247100
• PubChem CID: 5349600

理论计算性质

• Acid pKa: 4.937189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4004796
• LogD (pH = 7.4): 3.4850066
• Log P: 3.4937763
• 摩尔折射率: 119.3214 cm^3
• 极化性: 46.70545 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