1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 774210
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(NC(=O)N(Cc2nc(on2)CC)C)snc1c1ccccc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N6O2S/c1-3-12-16-11(19-23-12)9-21(2)15(22)18-14-17-13(20-24-14)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,18,20,22)
• InChIKey: JPYMXQIJGUTLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.212036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.63303
• LogD (pH = 7.4): 3.6323934
• Log P: 3.633039
• 摩尔折射率: 103.1042 cm^3
• 极化性: 33.773373 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.31
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5