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

• ChemBase编号: 449007
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NCc1ncccc1C)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCc1ncccc1C
• InChI: InChI=1S/C18H19N3OS/c1-13-6-5-9-19-15(13)10-20-18(22)12-23-17-11-21(2)16-8-4-3-7-14(16)17/h3-9,11H,10,12H2,1-2H3,(H,20,22)
• InChIKey: ZABNXRAIKTVYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5510292
• LogD (pH = 7.4): 2.6081939
• Log P: 2.6089778
• 摩尔折射率: 94.7259 cm^3
• 极化性: 37.558437 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5