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

• ChemBase编号: 748855
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc2c(o1)cccc2
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H18N6O2/c1-3-12-18-14(20-21(12)2)19-15(22)16-9-8-13-17-10-6-4-5-7-11(10)23-13/h4-7H,3,8-9H2,1-2H3,(H2,16,19,20,22)
• InChIKey: QVJHNMLWYMUCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7260842
• LogD (pH = 7.4): 1.7260644
• Log P: 1.7260857
• 摩尔折射率: 96.8896 cm^3
• 极化性: 32.592377 Å^3
• 极化表面积: 97.87 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: 1.66
• LOG S: -2.91
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5