3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propyl-4H-chromen-4-one

• ChemBase编号: 206640
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(c(c(c2)CCC)O)CN2CCN(CC2)C)oc1C
• Canonical SMILES: CCCc1cc2c(c(c1O)CN1CCN(CC1)C)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H29N3O3S/c1-4-7-17-14-18-24(31)22(26-27-20-8-5-6-9-21(20)33-26)16(2)32-25(18)19(23(17)30)15-29-12-10-28(3)11-13-29/h5-6,8-9,14,30H,4,7,10-13,15H2,1-3H3
• InChIKey: GGLOQCXLCDBRAO-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-methylpiperazin-1-yl)methyl]-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]-6-propylchromen-4-one

登记号

• PubChem SID: 164262550
• PubChem CID: 1325442

理论计算性质

• Acid pKa: 7.504754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3610203
• LogD (pH = 7.4): 3.5523
• Log P: 3.6541235
• 摩尔折射率: 132.9241 cm^3
• 极化性: 51.83955 Å^3
• 极化表面积: 65.9 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

• 分类: Derivatives & analogs of Natural Compounds