1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 743475
• 分子式: C14H16N6O2S2
• 平均质量: 364.44584
• 单一同位素质量: 364.07761578
• SMILES: s1c(nnc1NC(=O)NCCc1nc(no1)C(C)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C14H16N6O2S2/c1-8(2)11-16-10(22-20-11)5-6-15-13(21)17-14-19-18-12(24-14)9-4-3-7-23-9/h3-4,7-8H,5-6H2,1-2H3,(H2,15,17,19,21)
• InChIKey: CKZNAWTXIWFOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.287384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7772653
• LogD (pH = 7.4): 2.776729
• Log P: 2.7772722
• 摩尔折射率: 104.3713 cm^3
• 极化性: 34.37393 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: 2.57
• LOG S: -4.05
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6