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

• ChemBase编号: 846535
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(NC(=O)NCc2nc(on2)CC(C)C)snc1c1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CNC(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S/c1-10(2)8-13-18-12(21-24-13)9-17-15(23)20-16-19-14(22-25-16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,19,20,22,23)
• InChIKey: SXCZTMRBAULOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1256137
• LogD (pH = 7.4): 4.1250296
• Log P: 4.1256223
• 摩尔折射率: 107.3571 cm^3
• 极化性: 35.603176 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6