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

• ChemBase编号: 646267
• 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)NCC1(COC1)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NCC1(C)COC1
• InChI: InChI=1S/C23H27FN2O3/c1-15-18(10-21(28)25-12-23(2)13-29-14-23)22-19(4-3-5-20(22)27)26(15)11-16-6-8-17(24)9-7-16/h6-9H,3-5,10-14H2,1-2H3,(H,25,28)
• InChIKey: BIUGGFBFCRKMSB-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-[(3-methyloxetan-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-[(3-methyloxetan-3-yl)methyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-[(3-methyloxetan-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.149608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.692462
• LogD (pH = 7.4): 2.692462
• Log P: 2.692462
• 摩尔折射率: 110.2005 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.86
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6