3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 595835
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCCc2c(onc2C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O4/c1-12-14(13(2)26-21-12)6-5-9-19-17(23)20-15-7-3-4-8-16(15)22-10-11-25-18(22)24/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,19,20,23)
• InChIKey: QSZWPTNGITXJRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8037549
• LogD (pH = 7.4): 1.8038031
• Log P: 1.8038092
• 摩尔折射率: 97.2797 cm^3
• 极化性: 35.88359 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.65
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6