2-(4-chloro-2-methylphenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 514866
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1c(cc(cc1)Cl)C)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-10-6-13(17)4-5-15(10)22-9-16(21)18-11(2)7-14-8-12(3)19-20-14/h4-6,8,11H,7,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: OQKCFNNTZJSURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.116696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3829954
• LogD (pH = 7.4): 2.3843038
• Log P: 2.3843205
• 摩尔折射率: 87.2239 cm^3
• 极化性: 33.229534 Å^3

Provided by Chembridge

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.32