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

• ChemBase编号: 659816
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(C)C)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N2O2/c1-15(2)22-19(24)14-21(13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)23(3)20(21)25/h4-12,15H,13-14H2,1-3H3,(H,22,24)
• InChIKey: DMYVWRHPYXSBKR-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-isopropylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.697723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9279327
• LogD (pH = 7.4): 2.9279327
• Log P: 2.9279327
• 摩尔折射率: 98.625 cm^3
• 极化性: 38.172153 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.34
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5