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

• ChemBase编号: 205303
• 分子式: C21H20N2O6S
• 平均质量: 428.4583
• 单一同位素质量: 428.10420737
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc2c(OCO2)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O6S/c1-26-15-6-4-12-17(18(15)27-2)20(25)23-13(9-30-21(12)23)19(24)22-8-11-3-5-14-16(7-11)29-10-28-14/h3-7,13,21H,8-10H2,1-2H3,(H,22,24)/t13-,21?/m0/s1
• InChIKey: AJMPQQBPNZTMLF-JRTLGTJJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261213
• PubChem CID: 16401338

理论计算性质

• Acid pKa: 13.048982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.720186
• LogD (pH = 7.4): 1.720185
• Log P: 1.720186
• 摩尔折射率: 109.4746 cm^3
• 极化性: 42.361263 Å^3
• 极化表面积: 86.33 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