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

• ChemBase编号: 207196
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CSC3N2C(=O)c2c3cccc2)ccc1OC
• InChI: InChI=1S/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)10-21-18(23)15-11-27-20-14-6-4-3-5-13(14)19(24)22(15)20/h3-9,15,20H,10-11H2,1-2H3,(H,21,23)/t15-,20?/m0/s1
• InChIKey: XYVJPHFLQBJPMK-OOJLDXBWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263106
• PubChem CID: 16401789

理论计算性质

• Acid pKa: 13.21433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0969527
• LogD (pH = 7.4): 2.096952
• Log P: 2.0969527
• 摩尔折射率: 103.7077 cm^3
• 极化性: 39.830776 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