2-(azepan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

• ChemBase编号: 429189
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(n(ncc1)C)C(NC(=O)C(=O)N1CCCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C15H24N4O3/c1-18-13(7-8-16-18)12(11-22-2)17-14(20)15(21)19-9-5-3-4-6-10-19/h7-8,12H,3-6,9-11H2,1-2H3,(H,17,20)
• InChIKey: PYMLNNPHYSUDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-oxoacetamide
• 别名: 2-azepan-1-yl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.862149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1733512
• LogD (pH = 7.4): 0.17343752
• Log P: 0.17345206
• 摩尔折射率: 93.6233 cm^3
• 极化性: 31.586119 Å^3
• 极化表面积: 76.46 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: 1
• Log P: -0.15
• LOG S: -2.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5