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

• ChemBase编号: 190777
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)c(c(cc2)O)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H18N2O3S/c1-11-17(20-21-14-6-4-5-7-16(14)26-20)18(24)12-8-9-15(23)13(10-22(2)3)19(12)25-11/h4-9,23H,10H2,1-3H3
• InChIKey: ODTMBXDGVVUVHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246687
• PubChem CID: 5833038

理论计算性质

• Acid pKa: 5.2603965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2315192
• LogD (pH = 7.4): 2.283441
• Log P: 2.3508515
• 摩尔折射率: 102.6308 cm^3
• 极化性: 40.06462 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