2-(2-hydroxyphenoxy)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 723313
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(cn(nc1)C)CN(C(=O)COc1c(O)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)COc1ccccc1O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O4/c1-18-10-13(9-17-18)11-19(7-8-22-2)16(21)12-23-15-6-4-3-5-14(15)20/h3-6,9-10,20H,7-8,11-12H2,1-2H3
• InChIKey: BDKXWEQJFFRVOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7356632
• LogD (pH = 7.4): 0.7344748
• Log P: 0.73575974
• 摩尔折射率: 96.7618 cm^3
• 极化性: 32.76026 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8