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

• ChemBase编号: 206398
• 分子式: C20H19ClN2O4S
• 平均质量: 418.89386
• 单一同位素质量: 418.07540578
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1ccc(Cl)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H19ClN2O4S/c1-26-15-8-7-13-16(17(15)27-2)19(25)23-14(10-28-20(13)23)18(24)22-9-11-3-5-12(21)6-4-11/h3-8,14,20H,9-10H2,1-2H3,(H,22,24)/t14-,20?/m0/s1
• InChIKey: XXYSZSYKYJVDPL-PVCZSOGJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262308
• PubChem CID: 16401599

理论计算性质

• Acid pKa: 13.026365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7009974
• LogD (pH = 7.4): 2.7009962
• Log P: 2.7009974
• 摩尔折射率: 108.5125 cm^3
• 极化性: 41.73532 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 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