(3R)-N-butyl-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 207742
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCCC)ccc(c3OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C17H22N2O4S/c1-4-5-8-18-15(20)11-9-24-17-10-6-7-12(22-2)14(23-3)13(10)16(21)19(11)17/h6-7,11,17H,4-5,8-9H2,1-3H3,(H,18,20)/t11-,17?/m0/s1
• InChIKey: YPRQYKUDCMLBLU-PIJUOJQZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-butyl-6,7-dimethoxy-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-butyl-6,7-dimethoxy-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164263652
• PubChem CID: 16401912

理论计算性质

• Acid pKa: 13.065464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6963785
• LogD (pH = 7.4): 1.6963775
• Log P: 1.6963785
• 摩尔折射率: 92.9687 cm^3
• 极化性: 35.791138 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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