3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 547381
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCCc2nc(c(s2)C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-13(2)26-16(20-12)8-5-9-19-17(23)21-14-6-3-4-7-15(14)22-10-11-25-18(22)24/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,21,23)
• InChIKey: XQZAFFSCKNWBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.279764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4087293
• LogD (pH = 7.4): 2.4099455
• Log P: 2.4099667
• 摩尔折射率: 100.3781 cm^3
• 极化性: 37.660778 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6