5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

• ChemBase编号: 6199
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: O=C1NS(=O)(=O)N(C1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1
• InChI: InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
• InChIKey: IGXKSKWHHHYBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• IUPAC传统名: 5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione
• 别名: 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

登记号

• PubChem SID: 99445062; 160969624
• PubChem CID: 4369451

理论计算性质

JChem

• Acid pKa: 3.7766802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4090476
• LogD (pH = 7.4): 0.35135463
• Log P: 1.293498
• 摩尔折射率: 81.0188 cm^3
• 极化性: 33.255505 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -3.59
• 溶解度: 8.13e-02 g/l

详细说明

DrugBank - DB08591

Drug information: experimental