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

• ChemBase编号: 206218
• 分子式: C22H24N2O6S
• 平均质量: 444.50076
• 单一同位素质量: 444.1355075
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(c(cc1)OC)OC)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CSC3N2C(=O)c2c3ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C22H24N2O6S/c1-27-15-7-5-12(9-17(15)29-3)10-23-20(25)14-11-31-22-13-6-8-16(28-2)19(30-4)18(13)21(26)24(14)22/h5-9,14,22H,10-11H2,1-4H3,(H,23,25)/t14-,22?/m0/s1
• InChIKey: ADUXTQYONUYMTA-XLEXHMCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262128
• PubChem CID: 16401554

理论计算性质

• Acid pKa: 13.055667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.78161
• LogD (pH = 7.4): 1.781609
• Log P: 1.78161
• 摩尔折射率: 116.6341 cm^3
• 极化性: 44.911304 Å^3
• 极化表面积: 86.33 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