N-(2-methoxyethyl)-2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 594207
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N(Cc1cnccc1)CCOC)C
• Canonical SMILES: COCCN(C(=O)CSc1cn(c2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2S/c1-22-14-19(17-7-3-4-8-18(17)22)26-15-20(24)23(10-11-25-2)13-16-6-5-9-21-12-16/h3-9,12,14H,10-11,13,15H2,1-2H3
• InChIKey: NPLCFMSSIDZFQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.773836
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1185124
• LogD (pH = 7.4): 2.1897755
• Log P: 2.1907852
• 摩尔折射率: 106.1471 cm^3
• 极化性: 41.995655 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8