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

• ChemBase编号: 723358
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-5-12-18-10(2)13(21-12)15(20)17-9-11-7-6-8-16-14(11)19(3)4/h6-8H,5,9H2,1-4H3,(H,17,20)
• InChIKey: AHVHLZVCXSJBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.869778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3278273
• LogD (pH = 7.4): 1.045256
• Log P: 1.0737275
• 摩尔折射率: 81.4769 cm^3
• 极化性: 29.903757 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: 0.71
• LOG S: -1.91
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5