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

• ChemBase编号: 427449
• 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)NCCC)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-3-11-23-20(26)12-17-14(2)24(13-15-7-9-16(22)10-8-15)18-5-4-6-19(25)21(17)18/h7-10H,3-6,11-13H2,1-2H3,(H,23,26)
• InChIKey: QVQFPDNBDQBGHI-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-propylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-propylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.247724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3493268
• LogD (pH = 7.4): 3.349327
• Log P: 3.349327
• 摩尔折射率: 101.2915 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.37
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4