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

• ChemBase编号: 207523
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCc1ccc(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C20H20N2O3S/c1-25-14-8-6-13(7-9-14)10-11-21-18(23)17-12-26-20-16-5-3-2-4-15(16)19(24)22(17)20/h2-9,17,20H,10-12H2,1H3,(H,21,23)/t17-,20?/m0/s1
• InChIKey: CMUNNXRZGBWSJJ-DIMJTDRSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263433
• PubChem CID: 16401858

理论计算性质

• Acid pKa: 13.223306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5432851
• LogD (pH = 7.4): 2.5432844
• Log P: 2.5432851
• 摩尔折射率: 101.9995 cm^3
• 极化性: 39.138683 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

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds