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

• ChemBase编号: 343221
• 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)NCCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)c2ccccc2N(C1=O)C)NCCc1ccccn1
• InChI: InChI=1S/C25H25N3O2/c1-28-22-13-6-5-12-21(22)25(24(28)30,17-19-9-3-2-4-10-19)18-23(29)27-16-14-20-11-7-8-15-26-20/h2-13,15H,14,16-18H2,1H3,(H,27,29)
• InChIKey: IOAWXBYGQWEDHX-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-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 116.0905 cm^3
• 极化性: 45.028 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
• Acid pKa: 15.522438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.935838
• LogD (pH = 7.4): 2.9792504
• Log P: 2.979835