5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-(2-methylpropyl)oxolan-2-one

• ChemBase编号: 189263
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(nc(sc1)Nc1c(OC)cccc1)C1(OC(=O)C(C1)CC(C)C)C
• Canonical SMILES: COc1ccccc1Nc1scc(n1)C1(C)OC(=O)C(C1)CC(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)9-13-10-19(3,24-17(13)22)16-11-25-18(21-16)20-14-7-5-6-8-15(14)23-4/h5-8,11-13H,9-10H2,1-4H3,(H,20,21)
• InChIKey: MNLGDKIPLXSVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-(2-methylpropyl)oxolan-2-one
• IUPAC传统名: 5-{2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl}-5-methyl-3-(2-methylpropyl)oxolan-2-one

登记号

• PubChem SID: 164245173
• PubChem CID: 3800975

理论计算性质

• Acid pKa: 11.810581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9443784
• LogD (pH = 7.4): 4.9446387
• Log P: 4.9446583
• 摩尔折射率: 96.8133 cm^3
• 极化性: 37.97002 Å^3
• 极化表面积: 60.45 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds