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

• ChemBase编号: 207135
• 分子式: C19H17FN2O4S
• 平均质量: 388.4126832
• 单一同位素质量: 388.08930625
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)Nc1ccc(F)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN2O4S/c1-25-14-8-7-12-15(16(14)26-2)18(24)22-13(9-27-19(12)22)17(23)21-11-5-3-10(20)4-6-11/h3-8,13,19H,9H2,1-2H3,(H,21,23)/t13-,19?/m0/s1
• InChIKey: ZOWJGEPWIJTHIT-YTJLLHSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263045
• PubChem CID: 16401774

理论计算性质

• Acid pKa: 11.534865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.53275
• LogD (pH = 7.4): 2.5327477
• Log P: 2.53275
• 摩尔折射率: 100.8699 cm^3
• 极化性: 37.712185 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 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