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

• ChemBase编号: 201474
• 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)Nc3c(OC)cccc3)(C1)C)C(=O)OC(C2)(C)C
• Canonical SMILES: COc1ccccc1Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)(C)C
• InChI: InChI=1S/C20H22N2O5S/c1-18(2)10-20(15(23)26-18)11-19(3,27-16(20)24)14-9-28-17(22-14)21-12-7-5-6-8-13(12)25-4/h5-9H,10-11H2,1-4H3,(H,21,22)
• InChIKey: KYYVBBLTLAJUJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257384
• PubChem CID: 4979149

理论计算性质

• Acid pKa: 11.810522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8854423
• LogD (pH = 7.4): 3.885702
• Log P: 3.885722
• 摩尔折射率: 101.3754 cm^3
• 极化性: 39.92012 Å^3
• 极化表面积: 86.75 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