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

• ChemBase编号: 791392
• 分子式: C10H14N6O2S
• 平均质量: 282.32216
• 单一同位素质量: 282.08989472
• SMILES: n1c(noc1CCNC(=O)Nc1scnn1)C(C)C
• Canonical SMILES: O=C(Nc1nncs1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C10H14N6O2S/c1-6(2)8-13-7(18-16-8)3-4-11-9(17)14-10-15-12-5-19-10/h5-6H,3-4H2,1-2H3,(H2,11,14,15,17)
• InChIKey: HYIKEHJEFKGETD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.250504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0564277
• LogD (pH = 7.4): 1.0558444
• Log P: 1.0564355
• 摩尔折射率: 72.3798 cm^3
• 极化性: 25.486917 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: 0.57
• LOG S: -1.74
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5