(3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxo-2H-chromen-6-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 219998
• 分子式: C24H22N2O6S
• 平均质量: 466.50628
• 单一同位素质量: 466.11985743
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)Nc1cc2c(oc(=O)cc2)cc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)Nc1ccc2c(c1)ccc(=O)o2)(C)C
• InChI: InChI=1S/C24H22N2O6S/c1-24(2)20(21(28)25-13-6-8-15-12(11-13)5-10-17(27)32-15)26-22(29)18-14(23(26)33-24)7-9-16(30-3)19(18)31-4/h5-11,20,23H,1-4H3,(H,25,28)/t20-,23?/m1/s1
• InChIKey: FKGSKCSAEPHOSX-PPUHSXQSSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxo-2H-chromen-6-yl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-(2-oxochromen-6-yl)-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164275908
• PubChem CID: 17571863

理论计算性质

• Acid pKa: 12.298406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8456647
• LogD (pH = 7.4): 2.8456595
• Log P: 2.845665
• 摩尔折射率: 125.1455 cm^3
• 极化性: 47.072792 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4
• 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