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

• ChemBase编号: 319818
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCOC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1COCC1
• InChI: InChI=1S/C22H26N2O3/c1-15-18(12-21(26)23-17-10-11-27-14-17)22-19(8-5-9-20(22)25)24(15)13-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,23,26)
• InChIKey: MYYLBVOAWKCLAP-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-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(oxolan-3-yl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydrofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.346571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.228521
• LogD (pH = 7.4): 2.228521
• Log P: 2.228521
• 摩尔折射率: 105.4126 cm^3
• 极化性: 40.06483 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5