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

• ChemBase编号: 425741
• 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)NC(COC)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: COCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O3/c1-14(13-28-3)24-21(27)11-18-15(2)25(12-16-7-9-17(23)10-8-16)19-5-4-6-20(26)22(18)19/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,27)
• InChIKey: OZQBWUCXHQBLNN-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-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1-methoxypropan-2-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-methoxy-1-methylethyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.023569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.839596
• LogD (pH = 7.4): 2.839596
• Log P: 2.839596
• 摩尔折射率: 107.4812 cm^3
• 极化性: 40.467842 Å^3
• 极化表面积: 60.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.07
• 极化表面积: 60.33 Å^2