N-{1-azabicyclo[2.2.2]octan-3-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 489481
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)NC2CN3CCC2CC3)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C14H21N3O2/c1-3-12-15-9(2)13(19-12)14(18)16-11-8-17-6-4-10(11)5-7-17/h10-11H,3-8H2,1-2H3,(H,16,18)
• InChIKey: IJPXASXUYYRBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7358057
• LogD (pH = 7.4): -0.105042696
• Log P: 0.24007443
• 摩尔折射率: 72.2494 cm^3
• 极化性: 27.507303 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.68
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3