2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(oxan-4-yl)acetamide

• ChemBase编号: 649743
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCOCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(14-22(27)24-18-10-12-28-13-11-18)23-20(8-5-9-21(23)26)25(16)15-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H,24,27)
• InChIKey: URGOLBLDDNLJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(oxan-4-yl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.456253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2884808
• LogD (pH = 7.4): 2.2884808
• Log P: 2.2884808
• 摩尔折射率: 110.278 cm^3
• 极化性: 41.90568 Å^3
• 极化表面积: 60.33 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.72
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5