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

• ChemBase编号: 572256
• 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)N(Cc1nccnc1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Cc1nccnc1
• InChI: InChI=1S/C24H24N4O2/c1-27(17-19-16-25-12-13-26-19)22(29)15-24(14-18-8-4-3-5-9-18)20-10-6-7-11-21(20)28(2)23(24)30/h3-13,16H,14-15,17H2,1-2H3
• InChIKey: RPHLZPAZNZXOID-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-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7488232
• LogD (pH = 7.4): 1.748826
• Log P: 1.748826
• 摩尔折射率: 114.1309 cm^3
• 极化性: 44.12437 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.86
• LOG S: -3.71
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6