2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]-2-methylpropanamide

• ChemBase编号: 503998
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(C(=O)N)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC(C(=O)N)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-21(2,19(23)27)24-18(26)14-22(13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)25(3)20(22)28/h4-12H,13-14H2,1-3H3,(H2,23,27)(H,24,26)
• InChIKey: DIBOKXHMCBCUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamido]-2-methylpropanamide
• IUPAC传统名: 2-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)acetamido]-2-methylpropanamide
• 别名: 2-{[(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]amino}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.587004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8271205
• LogD (pH = 7.4): 1.8271182
• Log P: 1.8271207
• 摩尔折射率: 106.5716 cm^3
• 极化性: 41.218277 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6