N-methyl-2-(methylsulfanyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 474101
• 分子式: C15H14N4O2S2
• 平均质量: 346.42726
• 单一同位素质量: 346.05581771
• SMILES: c1(nc(sc1)SC)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C15H14N4O2S2/c1-19(14(20)11-9-23-15(16-11)22-2)8-12-17-18-13(21-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: LJTNROXDBSHTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylthio)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.432198
• LogD (pH = 7.4): 2.432198
• Log P: 2.432198
• 摩尔折射率: 101.9652 cm^3
• 极化性: 34.57571 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5