2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 404746
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N(Cc2n3c(nc2)cccc3)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(Cc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-4-14-18-11(2)15(22-14)16(21)19(3)10-12-9-17-13-7-5-6-8-20(12)13/h5-9H,4,10H2,1-3H3
• InChIKey: PMMPUTOECANWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11984329
• LogD (pH = 7.4): 0.49328628
• Log P: 0.51887935
• 摩尔折射率: 83.5443 cm^3
• 极化性: 30.77691 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.23
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 4