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

• ChemBase编号: 824023
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1[nH]cc(c1)CCN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21N3O3/c1-3-16(21)14-4-6-15(7-5-14)23-12-17(22)20(2)9-8-13-10-18-19-11-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,18,19)
• InChIKey: XFXSREDJCZCJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5093281
• LogD (pH = 7.4): 1.5094672
• Log P: 1.509469
• 摩尔折射率: 88.3061 cm^3
• 极化性: 33.407894 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8