1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase编号: 779223
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: c1(NC(=O)NCCCc2c(onc2C)C)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C11H15N5O2S/c1-7-9(8(2)18-15-7)4-3-5-12-11(17)14-10-6-13-16-19-10/h6H,3-5H2,1-2H3,(H2,12,14,17)
• InChIKey: RUMHATPFFVKOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(1,2,3-thiadiazol-5-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-1,2,3-thiadiazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 9.53927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0089076
• LogD (pH = 7.4): 1.0060164
• Log P: 1.0090002
• 摩尔折射率: 73.1041 cm^3
• 极化性: 26.229761 Å^3
• 极化表面积: 92.94 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.18
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5