3-(dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase编号: 518215
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1ncc(nc1)C
• InChI: InChI=1S/C14H18N4O2/c1-9-6-16-12(7-15-9)8-17-14(19)5-4-13-10(2)18-20-11(13)3/h6-7H,4-5,8H2,1-3H3,(H,17,19)
• InChIKey: HWRDTOMSVOYHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.484768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3303256
• LogD (pH = 7.4): -0.33025748
• Log P: -0.33025655
• 摩尔折射率: 74.2368 cm^3
• 极化性: 28.010868 Å^3
• 极化表面积: 80.91 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: -0.39
• LOG S: -2.18
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5