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

• ChemBase编号: 460863
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: n1c(noc1CNC(=O)Nc1sc(nn1)CC)c1ccccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O2S/c1-2-11-18-19-14(23-11)17-13(21)15-8-10-16-12(20-22-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,15,17,19,21)
• InChIKey: GNABKTPXNXHVJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4101923
• LogD (pH = 7.4): 2.4097087
• Log P: 2.4101996
• 摩尔折射率: 98.3333 cm^3
• 极化性: 31.943415 Å^3
• 极化表面积: 105.83 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: 2
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5