1-butyl-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 781601
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2ccncc2)CCCC)ccc1
• Canonical SMILES: CCCCN(C(=O)Nc1cccc(c1)N1CCOC1=O)Cc1ccncc1
• InChI: InChI=1S/C20H24N4O3/c1-2-3-11-23(15-16-7-9-21-10-8-16)19(25)22-17-5-4-6-18(14-17)24-12-13-27-20(24)26/h4-10,14H,2-3,11-13,15H2,1H3,(H,22,25)
• InChIKey: GTTBOWXLKFAREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N-butyl-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.086121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.595414
• LogD (pH = 7.4): 2.7033849
• Log P: 2.7050052
• 摩尔折射率: 103.3539 cm^3
• 极化性: 39.09344 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.83
• LOG S: -3.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7