3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 191134
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(CN3CCN(CC3)CCO)c(ccc2c1)O
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)ccc2c1oc(=O)c(c2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H23N3O4S/c27-12-11-25-7-9-26(10-8-25)14-17-19(28)6-5-15-13-16(23(29)30-21(15)17)22-24-18-3-1-2-4-20(18)31-22/h1-6,13,27-28H,7-12,14H2
• InChIKey: XQILPBQVNBWTRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247044
• PubChem CID: 5503037

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49971235
• LogD (pH = 7.4): 1.5533626
• Log P: 1.5036129
• 摩尔折射率: 119.4146 cm^3
• 极化性: 47.09688 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.6544724

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds