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

• ChemBase编号: 204953
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1ccc(cc1)OC)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H]1N2C(=O)c3c(C2SC1(C)C)ccc(c3OC)OC
• InChI: InChI=1S/C23H26N2O5S/c1-23(2)19(20(26)24-12-13-6-8-14(28-3)9-7-13)25-21(27)17-15(22(25)31-23)10-11-16(29-4)18(17)30-5/h6-11,19,22H,12H2,1-5H3,(H,24,26)/t19-,22?/m1/s1
• InChIKey: IVJMCFDDIOZMSF-LCQOSCCDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260863
• PubChem CID: 16401261

理论计算性质

• Acid pKa: 13.036508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5847845
• LogD (pH = 7.4): 2.5847836
• Log P: 2.5847845
• 摩尔折射率: 119.1723 cm^3
• 极化性: 46.04227 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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