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

• ChemBase编号: 205155
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NC1CCCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H24N2O4S/c1-24-14-9-8-12-15(16(14)25-2)18(23)21-13(10-26-19(12)21)17(22)20-11-6-4-3-5-7-11/h8-9,11,13,19H,3-7,10H2,1-2H3,(H,20,22)/t13-,19?/m0/s1
• InChIKey: XEFFYGAARLTFDL-YTJLLHSVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261065
• PubChem CID: 16401305

理论计算性质

• Acid pKa: 13.063962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.17175
• LogD (pH = 7.4): 2.171749
• Log P: 2.17175
• 摩尔折射率: 100.1093 cm^3
• 极化性: 38.74057 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 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