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

• ChemBase编号: 206671
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NC(CCc1ccccc1)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C23H26N2O4S/c1-14(9-10-15-7-5-4-6-8-15)24-21(26)17-13-30-23-16-11-12-18(28-2)20(29-3)19(16)22(27)25(17)23/h4-8,11-12,14,17,23H,9-10,13H2,1-3H3,(H,24,26)/t14?,17-,23?/m0/s1
• InChIKey: PURKEMFOXRPTJM-LPLFELETSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262581
• PubChem CID: 16401657

理论计算性质

• Acid pKa: 13.066025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2467575
• LogD (pH = 7.4): 3.2467566
• Log P: 3.2467575
• 摩尔折射率: 117.4825 cm^3
• 极化性: 45.348656 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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