3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 688509
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCCn2c(ncc2)CC)cccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C18H23N5O3/c1-2-16-19-9-11-22(16)10-5-8-20-17(24)21-14-6-3-4-7-15(14)23-12-13-26-18(23)25/h3-4,6-7,9,11H,2,5,8,10,12-13H2,1H3,(H2,20,21,24)
• InChIKey: NTJCMFABHIDNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[3-(2-ethylimidazol-1-yl)propyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.279577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4466441
• LogD (pH = 7.4): 1.2430861
• Log P: 1.4411166
• 摩尔折射率: 98.0014 cm^3
• 极化性: 36.761936 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7