3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 522395
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-12-10-13(2)22(17(25)20-12)7-6-19-16(24)21-14-4-3-5-15(11-14)23-8-9-27-18(23)26/h3-5,10-11H,6-9H2,1-2H3,(H2,19,21,24)
• InChIKey: YCYMLFQNMHIRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.262253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5145216
• LogD (pH = 7.4): 0.51452124
• Log P: 0.51452184
• 摩尔折射率: 100.43 cm^3
• 极化性: 36.960983 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5