1-cyclopropyl-1-[(4-ethylphenyl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 315257
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)CC)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)Nc1ccccc1N1CCOC1=O)C1CC1
• InChI: InChI=1S/C22H25N3O3/c1-2-16-7-9-17(10-8-16)15-25(18-11-12-18)21(26)23-19-5-3-4-6-20(19)24-13-14-28-22(24)27/h3-10,18H,2,11-15H2,1H3,(H,23,26)
• InChIKey: FOYVOPFNFYWNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-1-[(4-ethylphenyl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 1-cyclopropyl-1-[(4-ethylphenyl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-cyclopropyl-N-(4-ethylbenzyl)-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.111698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.022333
• LogD (pH = 7.4): 4.022325
• Log P: 4.022333
• 摩尔折射率: 108.4906 cm^3
• 极化性: 41.01998 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6