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

• ChemBase编号: 206875
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: N12C(SC([C@H]2C(=O)NCCc2ccc(cc2)OC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C22H24N2O3S/c1-22(2)18(19(25)23-13-12-14-8-10-15(27-3)11-9-14)24-20(26)16-6-4-5-7-17(16)21(24)28-22/h4-11,18,21H,12-13H2,1-3H3,(H,23,25)/t18-,21?/m1/s1
• InChIKey: RIOQBWXHWWSORU-ITUIMRKVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262785
• PubChem CID: 16401710

理论计算性质

• 摩尔折射率: 111.0009 cm^3
• 极化性: 42.820217 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.199699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1887882
• LogD (pH = 7.4): 3.1887877
• Log P: 3.1887882

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds