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

• ChemBase编号: 190999
• 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)oc2c(CN3CC(CCC3)(C)C)c(ccc2c1)O
• Canonical SMILES: O=c1oc2c(cc1c1nc3c(s1)cccc3)ccc(c2CN1CCCC(C1)(C)C)O
• InChI: InChI=1S/C24H24N2O3S/c1-24(2)10-5-11-26(14-24)13-17-19(27)9-8-15-12-16(23(28)29-21(15)17)22-25-18-6-3-4-7-20(18)30-22/h3-4,6-9,12,27H,5,10-11,13-14H2,1-2H3
• InChIKey: RGTWIZBAHVMQAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246909
• PubChem CID: 5639057

理论计算性质

• Acid pKa: 6.205913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0677078
• LogD (pH = 7.4): 3.8078022
• Log P: 3.8234649
• 摩尔折射率: 118.0839 cm^3
• 极化性: 46.795284 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