2-(1,2-benzoxazol-3-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 790767
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1c(onc1CC)CN(C(=O)Cc1noc2c1cccc2)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C15H16N4O3/c1-3-13-16-14(22-18-13)9-19(2)15(20)8-11-10-6-4-5-7-12(10)21-17-11/h4-7H,3,8-9H2,1-2H3
• InChIKey: XVCQYUODIXIVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.117785
• LogD (pH = 7.4): 2.117785
• Log P: 2.117785
• 摩尔折射率: 80.1859 cm^3
• 极化性: 30.736244 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.02
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4