2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 679312
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCc1nccnc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCc1nccnc1
• InChI: InChI=1S/C24H24N4O2/c1-28-21-10-6-5-9-20(21)24(23(28)30,15-18-7-3-2-4-8-18)16-22(29)27-12-11-19-17-25-13-14-26-19/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,27,29)
• InChIKey: KVNSZTQHXVOWEH-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-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-pyrazin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.298572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7621583
• LogD (pH = 7.4): 1.7621627
• Log P: 1.7621627
• 摩尔折射率: 113.9336 cm^3
• 极化性: 44.125813 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7