2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 336032
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1nccnc1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O2/c1-17-20(13-23(30)27(2)16-19-14-25-11-12-26-19)24-21(9-6-10-22(24)29)28(17)15-18-7-4-3-5-8-18/h3-5,7-8,11-12,14H,6,9-10,13,15-16H2,1-2H3
• InChIKey: OWXPZNQROZTFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.921568
• LogD (pH = 7.4): 1.9215709
• Log P: 1.9215709
• 摩尔折射率: 116.4758 cm^3
• 极化性: 44.21608 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.94
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6