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

• ChemBase编号: 204471
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccccc1)cccc3
• Canonical SMILES: O=C([C@@H]1CSC2N1C(=O)c1c2cccc1)NCCc1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h1-9,16,19H,10-12H2,(H,20,22)/t16-,19?/m0/s1
• InChIKey: GYSDVSFCWMVRGQ-UCFFOFKASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260381
• PubChem CID: 16401145

理论计算性质

• Acid pKa: 13.225504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7009563
• LogD (pH = 7.4): 2.7009556
• Log P: 2.7009563
• 摩尔折射率: 95.5363 cm^3
• 极化性: 36.61606 Å^3
• 极化表面积: 49.41 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