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

• ChemBase编号: 207364
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C19H18N2O3S/c1-24-13-6-4-5-12(9-13)10-20-17(22)16-11-25-19-15-8-3-2-7-14(15)18(23)21(16)19/h2-9,16,19H,10-11H2,1H3,(H,20,22)/t16-,19?/m0/s1
• InChIKey: MEKXGYVZSBTYOE-UCFFOFKASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263274
• PubChem CID: 16401825

理论计算性质

• Acid pKa: 13.217975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.254624
• LogD (pH = 7.4): 2.2546232
• Log P: 2.254624
• 摩尔折射率: 97.2445 cm^3
• 极化性: 37.29787 Å^3
• 极化表面积: 58.64 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