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

• ChemBase编号: 205781
• 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)NC(c1ccccc1)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H22N2O4S/c1-12(13-7-5-4-6-8-13)22-19(24)15-11-28-21-14-9-10-16(26-2)18(27-3)17(14)20(25)23(15)21/h4-10,12,15,21H,11H2,1-3H3,(H,22,24)/t12?,15-,21?/m0/s1
• InChIKey: AZLMHLJKTYSGDV-HFXZKODQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261691
• PubChem CID: 16401446

理论计算性质

• Acid pKa: 12.957753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5135276
• LogD (pH = 7.4): 2.5135264
• Log P: 2.5135276
• 摩尔折射率: 108.1265 cm^3
• 极化性: 41.670227 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