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

• ChemBase编号: 733259
• 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(CC(O)C)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CC(CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)C)O
• InChI: InChI=1S/C22H27FN2O3/c1-14(26)12-24(3)21(28)11-17-15(2)25(13-16-7-4-5-8-18(16)23)19-9-6-10-20(27)22(17)19/h4-5,7-8,14,26H,6,9-13H2,1-3H3
• InChIKey: DPHYNHPVPIGHBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4201458
• LogD (pH = 7.4): 2.4201458
• Log P: 2.4201458
• 摩尔折射率: 107.6267 cm^3
• 极化性: 40.398663 Å^3
• 极化表面积: 62.54 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: 2.41
• LOG S: -4.08
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6