1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 479589
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: COCC(N(C(=O)Nc1ccccc1N1CCOC1=O)C)c1ccccn1
• InChI: InChI=1S/C19H22N4O4/c1-22(17(13-26-2)14-7-5-6-10-20-14)18(24)21-15-8-3-4-9-16(15)23-11-12-27-19(23)25/h3-10,17H,11-13H2,1-2H3,(H,21,24)
• InChIKey: MHWCDQFENBJYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 1-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-methyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.112043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6152409
• LogD (pH = 7.4): 1.6273934
• Log P: 1.6275588
• 摩尔折射率: 99.7469 cm^3
• 极化性: 37.974403 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6