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

• ChemBase编号: 762087
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)Nc1c(nccc1)O)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Nc1cccnc1O
• InChI: InChI=1S/C23H21N3O3/c1-26-19-12-6-5-10-17(19)23(22(26)29,14-16-8-3-2-4-9-16)15-20(27)25-18-11-7-13-24-21(18)28/h2-13H,14-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: PYJGSMRZBSBWJW-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-(2-hydroxypyridin-3-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxypyridin-3-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxypyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.565226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2452452
• LogD (pH = 7.4): 3.2450452
• Log P: 3.245338
• 摩尔折射率: 111.1535 cm^3
• 极化性: 41.93638 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.24
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5