2-(2-hydroxyphenoxy)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 383341
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: c1(c(ccs1)C)CN(C(=O)COc1c(O)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)COc1ccccc1O)Cc1sccc1C
• InChI: InChI=1S/C17H21NO4S/c1-13-7-10-23-16(13)11-18(8-9-21-2)17(20)12-22-15-6-4-3-5-14(15)19/h3-7,10,19H,8-9,11-12H2,1-2H3
• InChIKey: HGVFKWUMCSCPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.925738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7341862
• LogD (pH = 7.4): 2.7329185
• Log P: 2.7342024
• 摩尔折射率: 89.7895 cm^3
• 极化性: 34.593014 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.68
• LOG S: -3.94
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8