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

• ChemBase编号: 324894
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC(=C)C)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: CC(=C)CN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)C
• InChI: InChI=1S/C23H27FN2O2/c1-15(2)13-25(4)22(28)12-18-16(3)26(14-17-8-5-6-9-19(17)24)20-10-7-11-21(27)23(18)20/h5-6,8-9H,1,7,10-14H2,2-4H3
• InChIKey: OXCZUIUIFKGKDL-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-methyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-methyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-methyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6682837
• LogD (pH = 7.4): 3.6682837
• Log P: 3.6682837
• 摩尔折射率: 110.3603 cm^3
• 极化性: 41.354725 Å^3
• 极化表面积: 42.31 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: 0
• Log P: 3.74
• LOG S: -4.75
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6