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

• ChemBase编号: 405892
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-25-20-10-6-5-9-19(20)23(22(25)27,15-17-7-3-2-4-8-17)16-21(26)24-18-11-13-28-14-12-18/h2-10,18H,11-16H2,1H3,(H,24,26)
• InChIKey: WRZXFZIQQGYAMT-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(oxan-4-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.566137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1157358
• LogD (pH = 7.4): 2.115736
• Log P: 2.115736
• 摩尔折射率: 107.9331 cm^3
• 极化性: 41.81306 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5