2-[2-(butan-2-yl)phenoxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 788113
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1[nH]c(c(c1C)CCNC(=O)COc1c(C(CC)C)cccc1)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-13(2)16-8-6-7-9-18(16)24-12-19(23)20-11-10-17-14(3)21-22-15(17)4/h6-9,13H,5,10-12H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: YTKGNRFHAAHEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.914097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0447257
• LogD (pH = 7.4): 3.0480762
• Log P: 3.0481188
• 摩尔折射率: 96.9127 cm^3
• 极化性: 36.791153 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.98
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8