2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(5-fluoropyridin-3-yl)acetamide

• ChemBase编号: 715635
• 分子式: C23H20FN3O2
• 平均质量: 389.4222032
• 单一同位素质量: 389.15395512
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)Nc1cc(F)cnc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Nc1cncc(c1)F
• InChI: InChI=1S/C23H20FN3O2/c1-27-20-10-6-5-9-19(20)23(22(27)29,12-16-7-3-2-4-8-16)13-21(28)26-18-11-17(24)14-25-15-18/h2-11,14-15H,12-13H2,1H3,(H,26,28)
• InChIKey: HWZJNDWISCKYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(5-fluoropyridin-3-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(5-fluoropyridin-3-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(5-fluoropyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.3579855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.097046
• LogD (pH = 7.4): 3.097142
• Log P: 3.0971477
• 摩尔折射率: 109.0755 cm^3
• 极化性: 40.985397 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5