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

• ChemBase编号: 206233
• 分子式: C21H22N2O4S
• 平均质量: 398.47538
• 单一同位素质量: 398.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2CSC3N2C(=O)c2c3cccc2)ccc1OC
• InChI: InChI=1S/C21H22N2O4S/c1-26-17-8-7-13(11-18(17)27-2)9-10-22-19(24)16-12-28-21-15-6-4-3-5-14(15)20(25)23(16)21/h3-8,11,16,21H,9-10,12H2,1-2H3,(H,22,24)/t16-,21?/m0/s1
• InChIKey: JIBFKRAHUJVIAB-BJQOMGFOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262143
• PubChem CID: 16401561

理论计算性质

• Acid pKa: 13.221094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3856137
• LogD (pH = 7.4): 2.3856132
• Log P: 2.3856137
• 摩尔折射率: 108.4627 cm^3
• 极化性: 41.669567 Å^3
• 极化表面积: 67.87 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