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

• ChemBase编号: 204252
• 分子式: C22H23ClN2O4S
• 平均质量: 446.94702
• 单一同位素质量: 446.10670591
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCc1c(Cl)cccc1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCc1ccccc1Cl)(C)C
• InChI: InChI=1S/C22H23ClN2O4S/c1-22(2)18(19(26)24-11-12-7-5-6-8-14(12)23)25-20(27)16-13(21(25)30-22)9-10-15(28-3)17(16)29-4/h5-10,18,21H,11H2,1-4H3,(H,24,26)/t18-,21?/m1/s1
• InChIKey: MCTBNONRRQAZHE-ITUIMRKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260162
• PubChem CID: 16401095

理论计算性质

• Acid pKa: 13.013177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3465004
• LogD (pH = 7.4): 3.3464994
• Log P: 3.3465004
• 摩尔折射率: 117.5139 cm^3
• 极化性: 45.4083 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