3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 791624
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1nnc(s1)C(C)(C)C)C
• InChI: InChI=1S/C15H23N5O2S/c1-9(2)6-10-7-11(22-20-10)8-16-13(21)17-14-19-18-12(23-14)15(3,4)5/h7,9H,6,8H2,1-5H3,(H2,16,17,19,21)
• InChIKey: ABDNEORHMXQYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.324571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0554876
• LogD (pH = 7.4): 3.0550067
• Log P: 3.0554974
• 摩尔折射率: 91.7421 cm^3
• 极化性: 33.507465 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.41
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6