N-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 381060
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C19H22N2O2S/c1-14-17(16-7-3-4-8-18(16)20-14)12-19(22)21(9-10-23-2)13-15-6-5-11-24-15/h3-8,11,20H,9-10,12-13H2,1-2H3
• InChIKey: XBSXVLOXFJUWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.262468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.140106
• LogD (pH = 7.4): 3.140106
• Log P: 3.140106
• 摩尔折射率: 97.7634 cm^3
• 极化性: 38.484394 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.32
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7