N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide

• ChemBase编号: 687315
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCCCCCC1)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CN1CCCCCCCC1=O)C
• InChI: InChI=1S/C17H28N4O2/c1-19(11-9-15-12-18-20(2)13-15)17(23)14-21-10-7-5-3-4-6-8-16(21)22/h12-13H,3-11,14H2,1-2H3
• InChIKey: LSEFLRAHWFZBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxoazonan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.509901
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9816265
• LogD (pH = 7.4): 0.98172736
• Log P: 0.9817286
• 摩尔折射率: 101.5298 cm^3
• 极化性: 34.536896 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5