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

• ChemBase编号: 570660
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC(c1ncccc1)N(C)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC(c1ccccn1)N(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-14-19-11(2)15(22-14)16(21)18-10-13(20(3)4)12-8-6-7-9-17-12/h6-9,13H,5,10H2,1-4H3,(H,18,21)
• InChIKey: CAEZXGJDWMHIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.117405 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.918703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5859128
• LogD (pH = 7.4): 0.59592676
• Log P: 0.6832988
• 摩尔折射率: 83.977 cm^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.58