2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 565876
• 分子式: C11H14ClN5O2
• 平均质量: 283.71416
• 单一同位素质量: 283.08360239
• SMILES: n1c(nn(c1CCc1cc(no1)Cl)CC)CC(=O)N
• Canonical SMILES: CCn1nc(nc1CCc1onc(c1)Cl)CC(=O)N
• InChI: InChI=1S/C11H14ClN5O2/c1-2-17-11(14-10(15-17)6-9(13)18)4-3-7-5-8(12)16-19-7/h5H,2-4,6H2,1H3,(H2,13,18)
• InChIKey: SYYCESDPYJODJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-ethyl-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{5-[2-(3-chloroisoxazol-5-yl)ethyl]-1-ethyl-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.677992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0601274
• LogD (pH = 7.4): 1.060326
• Log P: 1.0603285
• 摩尔折射率: 82.778 cm^3
• 极化性: 25.987528 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.16
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6