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

• ChemBase编号: 551028
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(C1CCOCC1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C1CCOCC1
• InChI: InChI=1S/C24H28N2O3/c1-25(19-12-14-29-15-13-19)22(27)17-24(16-18-8-4-3-5-9-18)20-10-6-7-11-21(20)26(2)23(24)28/h3-11,19H,12-17H2,1-2H3
• InChIKey: ILEKSOXQNYCYCI-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-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3394117
• LogD (pH = 7.4): 2.339412
• Log P: 2.339412
• 摩尔折射率: 112.8298 cm^3
• 极化性: 43.655087 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5