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

• ChemBase编号: 425588
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCC1OCCN(C1)C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-12-16-10(2)13(20-12)14(18)15-6-5-11-9-17(3)7-8-19-11/h11H,4-9H2,1-3H3,(H,15,18)
• InChIKey: WPUUPSHJRXRRNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.944482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9096069
• LogD (pH = 7.4): -0.42492422
• Log P: -0.2157037
• 摩尔折射率: 75.9083 cm^3
• 极化性: 28.948967 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.97
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5