3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 850989
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(c(onc1C)C)NC(=O)NCCc1sccc1
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCCc1cccs1
• InChI: InChI=1S/C12H15N3O2S/c1-8-11(9(2)17-15-8)14-12(16)13-6-5-10-4-3-7-18-10/h3-4,7H,5-6H2,1-2H3,(H2,13,14,16)
• InChIKey: PLBOAQDNIAJWGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.798991
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7225633
• LogD (pH = 7.4): 1.7224145
• Log P: 1.7225794
• 摩尔折射率: 72.0455 cm^3
• 极化性: 26.013287 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.64
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4