2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 615388
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1ncncc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccncn1
• InChI: InChI=1S/C23H22N4O2/c1-27-20-10-6-5-9-19(20)23(22(27)29,13-17-7-3-2-4-8-17)14-21(28)25-15-18-11-12-24-16-26-18/h2-12,16H,13-15H2,1H3,(H,25,28)
• InChIKey: AXDDGWOBRMDEIU-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-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.042379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0369616
• LogD (pH = 7.4): 2.0369842
• Log P: 2.0369844
• 摩尔折射率: 110.2123 cm^3
• 极化性: 42.285793 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.31
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6