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

• ChemBase编号: 207203
• 分子式: C21H21ClN2O4S
• 平均质量: 432.92044
• 单一同位素质量: 432.09105584
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccc(Cl)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN2O4S/c1-27-16-8-7-14-17(18(16)28-2)20(26)24-15(11-29-21(14)24)19(25)23-10-9-12-3-5-13(22)6-4-12/h3-8,15,21H,9-11H2,1-2H3,(H,23,25)/t15-,21?/m0/s1
• InChIKey: KDUNUTQGXGGGGU-ZDGMYTEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263113
• PubChem CID: 16401793

理论计算性质

• Acid pKa: 13.045155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9896584
• LogD (pH = 7.4): 2.9896574
• Log P: 2.9896584
• 摩尔折射率: 113.2675 cm^3
• 极化性: 43.57005 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