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

• ChemBase编号: 668135
• 分子式: C11H14N6O2S
• 平均质量: 294.33286
• 单一同位素质量: 294.08989472
• SMILES: n1c(onc1CCN(C(=O)Nc1snnc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1cnns1
• InChI: InChI=1S/C11H14N6O2S/c1-17(11(18)14-9-6-12-16-20-9)5-4-8-13-10(19-15-8)7-2-3-7/h6-7H,2-5H2,1H3,(H,14,18)
• InChIKey: PURHUIZQQKPGCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95628643
• LogD (pH = 7.4): 0.9529406
• Log P: 0.95633006
• 摩尔折射率: 74.1277 cm^3
• 极化性: 26.613344 Å^3
• 极化表面积: 97.04 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: 1
• Log P: -0.61
• LOG S: -2.14
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5