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

• ChemBase编号: 386029
• 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)N(CC)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN2O2/c1-4-23(3)20(26)12-17-14(2)24(13-15-8-10-16(22)11-9-15)18-6-5-7-19(25)21(17)18/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: QSZYOIDBSCWZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0504806
• LogD (pH = 7.4): 3.0504806
• Log P: 3.0504806
• 摩尔折射率: 101.6642 cm^3
• 极化性: 37.918804 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4