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

• ChemBase编号: 200656
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: C12(C(=O)OC(c3nc(sc3)Nc3cc(OC)ccc3)(C1)C)C(=O)OC(C2)C
• Canonical SMILES: COc1cccc(c1)Nc1scc(n1)C1(C)OC(=O)C2(C1)CC(OC2=O)C
• InChI: InChI=1S/C19H20N2O5S/c1-11-8-19(15(22)25-11)10-18(2,26-16(19)23)14-9-27-17(21-14)20-12-5-4-6-13(7-12)24-3/h4-7,9,11H,8,10H2,1-3H3,(H,20,21)
• InChIKey: LAQJNCRUNZPDBE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256566
• PubChem CID: 2952635

理论计算性质

• Acid pKa: 12.816103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6048436
• LogD (pH = 7.4): 3.6051397
• Log P: 3.6051452
• 摩尔折射率: 96.7372 cm^3
• 极化性: 38.090004 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

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds