2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(2-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 645420
• 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)NCc1cc(ncc1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccnc(c1)C
• InChI: InChI=1S/C25H25N3O2/c1-18-14-20(12-13-26-18)17-27-23(29)16-25(15-19-8-4-3-5-9-19)21-10-6-7-11-22(21)28(2)24(25)30/h3-14H,15-17H2,1-2H3,(H,27,29)
• InChIKey: WKSMNVCUQZCKTK-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-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(2-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(2-methylpyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.370161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3914068
• LogD (pH = 7.4): 2.7840168
• Log P: 2.7927208
• 摩尔折射率: 116.5048 cm^3
• 极化性: 44.947773 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 3.03
• LOG S: -3.4
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6