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

• ChemBase编号: 373655
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N(CCOC)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-15-18(13-21(27)24(2)11-12-28-3)22-19(5-4-6-20(22)26)25(15)14-16-7-9-17(23)10-8-16/h7-10H,4-6,11-14H2,1-3H3
• InChIKey: LPPQQYQQQCOIGS-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6466973
• LogD (pH = 7.4): 2.6466973
• Log P: 2.6466973
• 摩尔折射率: 107.9591 cm^3
• 极化性: 40.467842 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.09
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6