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

• ChemBase编号: 525550
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCOCC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NC1CCOCC1
• InChI: InChI=1S/C23H27FN2O3/c1-15-19(13-22(28)25-18-9-11-29-12-10-18)23-20(3-2-4-21(23)27)26(15)14-16-5-7-17(24)8-6-16/h5-8,18H,2-4,9-14H2,1H3,(H,25,28)
• InChIKey: MNKSZIWGLPTALN-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.056175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4311826
• LogD (pH = 7.4): 2.4311826
• Log P: 2.4311826
• 摩尔折射率: 110.4944 cm^3
• 极化性: 41.58331 Å^3
• 极化表面积: 60.33 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.09
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5