2-ethyl-4-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 695682
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C14H18N4O2/c1-3-12-18-10(2)13(20-12)14(19)17-8-7-16-11-5-4-6-15-9-11/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,19)
• InChIKey: BGHRQIZZQGABKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.928131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35520694
• LogD (pH = 7.4): -0.0841296
• Log P: -0.078747995
• 摩尔折射率: 76.405 cm^3
• 极化性: 28.074848 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.53
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6