3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 526043
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2noc(c2)C(C)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C18H22N4O4/c1-12(2)16-10-14(20-26-16)11-21(3)17(23)19-13-5-4-6-15(9-13)22-7-8-25-18(22)24/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,23)
• InChIKey: KMNJUEXFTSVDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.098919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1318514
• LogD (pH = 7.4): 2.1318514
• Log P: 2.1318524
• 摩尔折射率: 96.7023 cm^3
• 极化性: 35.956707 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5