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

• ChemBase编号: 205661
• 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)NCCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H22N2O4S/c1-26-16-9-8-14-17(18(16)27-2)20(25)23-15(12-28-21(14)23)19(24)22-11-10-13-6-4-3-5-7-13/h3-9,15,21H,10-12H2,1-2H3,(H,22,24)/t15-,21?/m0/s1
• InChIKey: XQESBKKCSCRRPV-ZDGMYTEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261571
• PubChem CID: 16401423

理论计算性质

• Acid pKa: 13.065929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3856137
• LogD (pH = 7.4): 2.385613
• Log P: 2.3856137
• 摩尔折射率: 108.4627 cm^3
• 极化性: 41.67265 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