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

• ChemBase编号: 332579
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: n1(c2c(c(c1C)CC(=O)N(C)C)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)c(c2c1CCCC2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H23FN2O2/c1-13-16(11-19(25)22(2)3)20-17(5-4-6-18(20)24)23(13)12-14-7-9-15(21)10-8-14/h7-10H,4-6,11-12H2,1-3H3
• InChIKey: IGGXCFDOBFDENT-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,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6936727
• LogD (pH = 7.4): 2.6936727
• Log P: 2.6936727
• 摩尔折射率: 96.9156 cm^3
• 极化性: 36.081284 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4