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

• ChemBase编号: 343217
• 分子式: C20H28N2O5S
• 平均质量: 408.51172
• 单一同位素质量: 408.17189301
• SMILES: c1(nc(c(o1)C)CN(C1CS(=O)(=O)CC1)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H28N2O5S/c1-13-10-19(26-4)14(2)9-17(13)20-21-18(15(3)27-20)11-22(6-7-23)16-5-8-28(24,25)12-16/h9-10,16,23H,5-8,11-12H2,1-4H3
• InChIKey: QCJZRYPIYBMHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8396713
• LogD (pH = 7.4): 1.1165234
• Log P: 1.1214906
• 摩尔折射率: 118.4281 cm^3
• 极化性: 42.8959 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.99
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6