(3R)-N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 206515
• 分子式: C21H22N2O6S
• 平均质量: 430.47418
• 单一同位素质量: 430.11985743
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)Nc1cc(c(cc1)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C21H22N2O6S/c1-26-14-7-5-11(9-16(14)28-3)22-19(24)13-10-30-21-12-6-8-15(27-2)18(29-4)17(12)20(25)23(13)21/h5-9,13,21H,10H2,1-4H3,(H,22,24)/t13-,21?/m0/s1
• InChIKey: XEMCJRUBPOTAAK-JRTLGTJJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-(3,4-dimethoxyphenyl)-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164262425
• PubChem CID: 16401624

理论计算性质

• Acid pKa: 11.551818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0747054
• LogD (pH = 7.4): 2.0747032
• Log P: 2.0747054
• 摩尔折射率: 113.5799 cm^3
• 极化性: 43.070557 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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