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

• ChemBase编号: 775568
• 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)NCCc1cnccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)c2ccccc2N(C1=O)C)NCCc1cccnc1
• InChI: InChI=1S/C25H25N3O2/c1-28-22-12-6-5-11-21(22)25(24(28)30,16-19-8-3-2-4-9-19)17-23(29)27-15-13-20-10-7-14-26-18-20/h2-12,14,18H,13,15-17H2,1H3,(H,27,29)
• InChIKey: PNZNVZBPXQFPBA-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-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.521458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8591201
• LogD (pH = 7.4): 2.9487062
• Log P: 2.9500117
• 摩尔折射率: 116.6683 cm^3
• 极化性: 45.027493 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.33
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7