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

• ChemBase编号: 386258
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(ncoc1CC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCc1ocnc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H18N4O2/c1-4-11-12(17-9-20-11)14(19)16-8-10-6-5-7-15-13(10)18(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,19)
• InChIKey: SOCQEGWEXOJHPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.560789
• LogD (pH = 7.4): 1.2782182
• Log P: 1.3066897
• 摩尔折射率: 77.242 cm^3
• 极化性: 28.144531 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3