2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 730074
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-13(2)23-20(26)11-17-14(3)24(12-15-7-9-16(22)10-8-15)18-5-4-6-19(25)21(17)18/h7-10,13H,4-6,11-12H2,1-3H3,(H,23,26)
• InChIKey: QWXLXHITRUPXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-isopropylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.155838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2433796
• LogD (pH = 7.4): 3.2433796
• Log P: 3.2433796
• 摩尔折射率: 101.1863 cm^3
• 极化性: 37.918804 Å^3
• 极化表面积: 51.1 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: 3.13
• LOG S: -5.26
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4