N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 423483
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cn(nc1)C)CN(C(=O)COc1c(c(ccc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)COc1c(C)ccc(c1C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N3O3/c1-14-6-7-15(2)19(16(14)3)25-13-18(23)22(8-9-24-5)12-17-10-20-21(4)11-17/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: UWABISNTNTXNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.519957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5795088
• LogD (pH = 7.4): 2.5795882
• Log P: 2.5795891
• 摩尔折射率: 109.9045 cm^3
• 极化性: 37.4149 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8