3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea

• ChemBase编号: 792183
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1oc(cc1CNC(=O)Nc1cc(c2nc(ncc2)C)ccc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1cccc(c1)c1ccnc(n1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)9-18-11-17(25-27-18)12-22-20(26)24-16-6-4-5-15(10-16)19-7-8-21-14(3)23-19/h4-8,10-11,13H,9,12H2,1-3H3,(H2,22,24,26)
• InChIKey: OWYCNANQKPFXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea

理论计算性质

JChem

• 摩尔折射率: 104.903 cm^3
• 极化性: 40.126194 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.315446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6184235
• LogD (pH = 7.4): 3.6200392
• Log P: 3.6200602

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.79