3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 856251
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)6-12-7-13(25-20-12)9-18-16(22)19-11-4-5-15-14(8-11)21(3)17(23)24-15/h4-5,7-8,10H,6,9H2,1-3H3,(H2,18,19,22)
• InChIKey: IFSJJIPGTYGFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.93
• LOG S: -3.36
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.8960441
• LogD (pH = 7.4): 1.8960466
• Log P: 1.896047
• 摩尔折射率: 92.1166 cm^3
• 极化性: 34.104237 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.52731
• 质子受体: 4
• 质子供体: 2