2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 601466
• 分子式: C17H18N2OS2
• 平均质量: 330.46762
• 单一同位素质量: 330.08605521
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCc1c(ccs1)C)C
• Canonical SMILES: O=C(NCc1sccc1C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N2OS2/c1-12-7-8-21-15(12)9-18-17(20)11-22-16-10-19(2)14-6-4-3-5-13(14)16/h3-8,10H,9,11H2,1-2H3,(H,18,20)
• InChIKey: IEDCCIBHEWZNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[(1-methyl-1H-indol-3-yl)thio]-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.450191
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6580598
• LogD (pH = 7.4): 3.6580598
• Log P: 3.6580598
• 摩尔折射率: 94.2949 cm^3
• 极化性: 37.081688 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.56
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5