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

• ChemBase编号: 203949
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccc(cc1)OC)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C22H24N2O5S/c1-27-14-6-4-13(5-7-14)10-11-23-20(25)16-12-30-22-15-8-9-17(28-2)19(29-3)18(15)21(26)24(16)22/h4-9,16,22H,10-12H2,1-3H3,(H,23,25)/t16-,22?/m0/s1
• InChIKey: GSOGRAPQJPLAMV-CISYCMJJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259859
• PubChem CID: 16401024

理论计算性质

• Acid pKa: 13.064107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2279425
• LogD (pH = 7.4): 2.2279415
• Log P: 2.2279425
• 摩尔折射率: 114.9259 cm^3
• 极化性: 44.206566 Å^3
• 极化表面积: 77.1 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