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

• ChemBase编号: 536701
• 分子式: C14H15Cl2N3O2
• 平均质量: 328.1938
• 单一同位素质量: 327.0541321
• SMILES: n1[nH]cc(c1)CCN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H15Cl2N3O2/c1-19(5-4-10-7-17-18-8-10)14(20)9-21-13-3-2-11(15)6-12(13)16/h2-3,6-8H,4-5,9H2,1H3,(H,17,18)
• InChIKey: HSOMSHAXTUXORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.459234
• LogD (pH = 7.4): 2.4593732
• Log P: 2.4593751
• 摩尔折射率: 82.886 cm^3
• 极化性: 31.654922 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.293505
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3