1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 573327
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc2c(o1)cccc2
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C14H16N6O2/c1-3-11-17-13(19-20(11)2)18-14(21)15-8-12-16-9-6-4-5-7-10(9)22-12/h4-7H,3,8H2,1-2H3,(H2,15,18,19,21)
• InChIKey: MKHGEAZPOJPUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.67667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.489072
• LogD (pH = 7.4): 1.4890511
• Log P: 1.4890729
• 摩尔折射率: 92.1902 cm^3
• 极化性: 30.756296 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.72
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4