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

• ChemBase编号: 204787
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: N12C(SC([C@H]2C(=O)NCc2ccc(cc2)OC)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H]1N2C(SC1(C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C21H22N2O3S/c1-21(2)17(18(24)22-12-13-8-10-14(26-3)11-9-13)23-19(25)15-6-4-5-7-16(15)20(23)27-21/h4-11,17,20H,12H2,1-3H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: OGPJKRZSBLAOEW-DIAVIDTQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260697
• PubChem CID: 16401213

理论计算性质

• Acid pKa: 13.195795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.900127
• LogD (pH = 7.4): 2.9001265
• Log P: 2.9001272
• 摩尔折射率: 106.2459 cm^3
• 极化性: 40.97813 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