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

• ChemBase编号: 204118
• 分子式: C24H28N2O5S
• 平均质量: 456.55452
• 单一同位素质量: 456.17189301
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCc1ccc(cc1)OC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1N2C(=O)c3c(C2SC1(C)C)ccc(c3OC)OC
• InChI: InChI=1S/C24H28N2O5S/c1-24(2)20(21(27)25-13-12-14-6-8-15(29-3)9-7-14)26-22(28)18-16(23(26)32-24)10-11-17(30-4)19(18)31-5/h6-11,20,23H,12-13H2,1-5H3,(H,25,27)/t20-,23?/m1/s1
• InChIKey: QMTJKXRSGBLKIR-PPUHSXQSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260028
• PubChem CID: 16401060

理论计算性质

• Acid pKa: 13.040724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8734457
• LogD (pH = 7.4): 2.8734448
• Log P: 2.8734457
• 摩尔折射率: 123.9273 cm^3
• 极化性: 47.88075 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 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