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

• ChemBase编号: 642038
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(nco1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ocnc1C)C
• InChI: InChI=1S/C13H16N4O2/c1-9-11(19-8-16-9)13(18)15-7-10-5-4-6-14-12(10)17(2)3/h4-6,8H,7H2,1-3H3,(H,15,18)
• InChIKey: BBILQQQGGNAAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.023279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49577284
• LogD (pH = 7.4): 0.22164631
• Log P: 0.25012693
• 摩尔折射率: 72.4093 cm^3
• 极化性: 26.311926 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.4
• LOG S: -3.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3