3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 200603
• 分子式: C20H22N2O5S
• 平均质量: 402.46408
• 单一同位素质量: 402.12494281
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3ccc(cc3)OCC)(C1)C)C(=O)OC(C2)C
• Canonical SMILES: CCOc1ccc(cc1)Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)C
• InChI: InChI=1S/C20H22N2O5S/c1-4-25-14-7-5-13(6-8-14)21-18-22-15(10-28-18)19(3)11-20(17(24)27-19)9-12(2)26-16(20)23/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
• InChIKey: WRSQOWMVQOLIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: 3-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164256513
• PubChem CID: 2938429

理论计算性质

• Acid pKa: 13.715925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9616468
• LogD (pH = 7.4): 3.961949
• Log P: 3.9619532
• 摩尔折射率: 101.4858 cm^3
• 极化性: 39.917812 Å^3
• 极化表面积: 86.75 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: Isomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds