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

• ChemBase编号: 675302
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(Cc1cnccc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)CC1(Cc2ccccc2)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C25H25N3O2/c1-27(18-20-11-8-14-26-17-20)23(29)16-25(15-19-9-4-3-5-10-19)21-12-6-7-13-22(21)28(2)24(25)30/h3-14,17H,15-16,18H2,1-2H3
• InChIKey: WJQFBLCDUDSIDI-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8127408
• LogD (pH = 7.4): 2.8840168
• Log P: 2.8850267
• 摩尔折射率: 116.81 cm^3
• 极化性: 45.025536 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6