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

• ChemBase编号: 205453
• 分子式: C23H26N2O6S
• 平均质量: 458.52734
• 单一同位素质量: 458.15115756
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CSC3N2C(=O)c2c3ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C23H26N2O6S/c1-28-16-7-5-13(11-18(16)30-3)9-10-24-21(26)15-12-32-23-14-6-8-17(29-2)20(31-4)19(14)22(27)25(15)23/h5-8,11,15,23H,9-10,12H2,1-4H3,(H,24,26)/t15-,23?/m0/s1
• InChIKey: RBJKEYOFNZPJRW-NGMICRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261363
• PubChem CID: 16401380

理论计算性质

• Acid pKa: 13.062395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0702713
• LogD (pH = 7.4): 2.0702703
• Log P: 2.0702713
• 摩尔折射率: 121.3891 cm^3
• 极化性: 46.746384 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8
• 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