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

• ChemBase编号: 630876
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c1-12-14(10-19-23-12)16(21)18-11-15(13-2-4-17-5-3-13)20-6-8-22-9-7-20/h2-5,10,15H,6-9,11H2,1H3,(H,18,21)
• InChIKey: YSCHIGPFZYBXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22123173
• LogD (pH = 7.4): -0.024789784
• Log P: -0.02161927
• 摩尔折射率: 85.8443 cm^3
• 极化性: 32.190647 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -1.46
• LOG S: -0.27
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5