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

• ChemBase编号: 182707
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(c(c(c2)CCC)O)CN(C)C)oc1
• Canonical SMILES: CCCc1cc2c(=O)c(coc2c(c1O)CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O3S/c1-4-7-13-10-14-20(26)16(22-23-17-8-5-6-9-18(17)28-22)12-27-21(14)15(19(13)25)11-24(2)3/h5-6,8-10,12,25H,4,7,11H2,1-3H3
• InChIKey: BAZSEFLMNFNMNY-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-6-propyl-4H-chromen-4-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-8-[(dimethylamino)methyl]-7-hydroxy-6-propylchromen-4-one

登记号

• PubChem SID: 164238617
• PubChem CID: 1547957

理论计算性质

• Acid pKa: 5.522374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3449404
• LogD (pH = 7.4): 3.5162246
• Log P: 3.582776
• 摩尔折射率: 111.0549 cm^3
• 极化性: 43.67235 Å^3
• 极化表面积: 62.66 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: Rare Derivatives of Natural Compounds