1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea

• ChemBase编号: 81318
• 分子式: C11H14Cl2N4O2S
• 平均质量: 337.22546
• 单一同位素质量: 336.02145207
• SMILES: N(=C(\N1CCSCC1)/C(Cl)Cl)/C(=O)Nc1noc(c1)C
• Canonical SMILES: ClC(/C(=N\C(=O)Nc1noc(c1)C)/N1CCSCC1)Cl
• InChI: InChI=1S/C11H14Cl2N4O2S/c1-7-6-8(16-19-7)14-11(18)15-10(9(12)13)17-2-4-20-5-3-17/h6,9H,2-5H2,1H3,(H,14,16,18)
• InChIKey: JFZOYIBSPDSAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea
• IUPAC传统名: 1-[2,2-dichloro-1-(thiomorpholin-4-yl)ethylidene]-3-(5-methyl-1,2-oxazol-3-yl)urea
• 别名: N-[2,2-dichloro-1-(1,4-thiazinan-4-yl)ethylidene]-N'-(5-methylisoxazol-3-yl)urea

登记号

• MDL号: MFCD00104022
• PubChem SID: 162068437
• PubChem CID: 5708795

理论计算性质

• Acid pKa: 9.980177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8245667
• LogD (pH = 7.4): 1.8234972
• Log P: 1.8245807
• 摩尔折射率: 83.4532 cm^3
• 极化性: 30.251926 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true