3-({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase编号: 359946
• 分子式: C20H28N2O6S
• 平均质量: 424.51112
• 单一同位素质量: 424.16680763
• SMILES: c1(nc(c(o1)C)CN(C1(CS(=O)(=O)CC1)C)CCO)c1c(c(OC)ccc1)OC
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H28N2O6S/c1-14-16(12-22(9-10-23)20(2)8-11-29(24,25)13-20)21-19(28-14)15-6-5-7-17(26-3)18(15)27-4/h5-7,23H,8-13H2,1-4H3
• InChIKey: KODPFLGLFJJPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-3-methyl-1λ^6-thiolane-1,1-dione
• 别名: 2-[{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591414
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19683787
• LogD (pH = 7.4): 0.2089066
• Log P: 0.21755317
• 摩尔折射率: 119.4471 cm^3
• 极化性: 43.757248 Å^3
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.18
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 6