1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 591717
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)NCCN2C(=O)NCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCN1CCNC1=O
• InChI: InChI=1S/C15H19N5O4/c21-13(16-4-6-19-7-5-17-14(19)22)18-11-2-1-3-12(10-11)20-8-9-24-15(20)23/h1-3,10H,4-9H2,(H,17,22)(H2,16,18,21)
• InChIKey: AUQAFYKLNPYERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38522625
• LogD (pH = 7.4): -0.38522702
• Log P: -0.38522622
• 摩尔折射率: 86.0226 cm^3
• 极化性: 32.135834 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 5