N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 839286
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: s1c(ccc1C)CN(C(=O)COc1cnccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)COc1cccnc1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H23N3O2S/c1-14-6-7-16(23-14)12-20(10-9-19(2)3)17(21)13-22-15-5-4-8-18-11-15/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: RORPEFHQQZEIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.521133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90169936
• LogD (pH = 7.4): 0.9184551
• Log P: 2.0181549
• 摩尔折射率: 92.6424 cm^3
• 极化性: 35.743393 Å^3
• 极化表面积: 45.67 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: 2.82
• LOG S: -4.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8