N-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 404579
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(ccs1)C)CN(C(=O)Cc1ccc(cc1)O)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cc1ccc(cc1)O)Cc1sccc1C)C
• InChI: InChI=1S/C18H24N2O2S/c1-14-8-11-23-17(14)13-20(10-9-19(2)3)18(22)12-15-4-6-16(21)7-5-15/h4-8,11,21H,9-10,12-13H2,1-3H3
• InChIKey: KDVWHBLBXYQUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(4-hydroxyphenyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.535849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26411784
• LogD (pH = 7.4): 2.0164442
• Log P: 2.8885252
• 摩尔折射率: 95.5249 cm^3
• 极化性: 36.55529 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7