N-methyl-2-[(5-methyl-1,3-oxazol-4-yl)formamido]pentanamide

• ChemBase编号: 554054
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(C(=O)NC(C(=O)NC)CCC)ncoc1C
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)c1ncoc1C
• InChI: InChI=1S/C11H17N3O3/c1-4-5-8(10(15)12-3)14-11(16)9-7(2)17-6-13-9/h6,8H,4-5H2,1-3H3,(H,12,15)(H,14,16)
• InChIKey: JGJICRKKJGPLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(5-methyl-1,3-oxazol-4-yl)formamido]pentanamide
• IUPAC传统名: N-methyl-2-[(5-methyl-1,3-oxazol-4-yl)formamido]pentanamide
• 别名: N~1~-methyl-N~2~-[(5-methyl-1,3-oxazol-4-yl)carbonyl]norvalinamide

理论计算性质

JChem

• Acid pKa: 12.864884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0054372307
• LogD (pH = 7.4): 0.0054359525
• Log P: 0.005437272
• 摩尔折射率: 61.9426 cm^3
• 极化性: 23.271244 Å^3
• 极化表面积: 84.23 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: 2
• Log P: -0.18
• LOG S: -2.1
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5