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

• ChemBase编号: 482750
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(c(ccs1)C)CN(C(=O)COc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)COc1cccnc1)Cc1sccc1C
• InChI: InChI=1S/C16H20N2O3S/c1-13-5-9-22-15(13)11-18(7-8-20-2)16(19)12-21-14-4-3-6-17-10-14/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: PXDKUVCFUKZVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.511585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7544355
• LogD (pH = 7.4): 1.819187
• Log P: 1.8200953
• 摩尔折射率: 85.6517 cm^3
• 极化性: 33.086727 Å^3
• 极化表面积: 51.66 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: 2.42
• LOG S: -3.61
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8