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

• ChemBase编号: 602798
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC)CC)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)CC
• InChI: InChI=1S/C22H27FN2O2/c1-4-24(5-2)21(27)13-17-15(3)25(14-16-9-6-7-10-18(16)23)19-11-8-12-20(26)22(17)19/h6-7,9-10H,4-5,8,11-14H2,1-3H3
• InChIKey: IIFUDMPDWBJDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4072886
• LogD (pH = 7.4): 3.4072886
• Log P: 3.4072886
• 摩尔折射率: 106.4128 cm^3
• 极化性: 39.75882 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 3.62
• LOG S: -4.33
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4