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

• ChemBase编号: 355676
• 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(Cc1ncncc1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Cc1ccncn1
• InChI: InChI=1S/C24H24N4O2/c1-27(16-19-12-13-25-17-26-19)22(29)15-24(14-18-8-4-3-5-9-18)20-10-6-7-11-21(20)28(2)23(24)30/h3-13,17H,14-16H2,1-2H3
• InChIKey: PJZDLIXIEOMWPF-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-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2606375
• LogD (pH = 7.4): 2.2606602
• Log P: 2.2606606
• 摩尔折射率: 115.109 cm^3
• 极化性: 44.127914 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: 1.8
• LOG S: -3.66
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6