2-{2-methyl-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 742881
• 分子式: C20H20F3N3O
• 平均质量: 375.3875096
• 单一同位素质量: 375.15584694
• SMILES: n1(c(c(c2c1cccc2)CNCc1c(C(F)(F)F)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c1-13-16(15-7-3-5-9-18(15)26(13)12-19(24)27)11-25-10-14-6-2-4-8-17(14)20(21,22)23/h2-9,25H,10-12H2,1H3,(H2,24,27)
• InChIKey: ZXHDQLTVTIQZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-[2-methyl-3-({[2-(trifluoromethyl)benzyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.081322
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.24112053
• LogD (pH = 7.4): 1.6255461
• Log P: 3.3269563
• 摩尔折射率: 98.932 cm^3
• 极化性: 37.902542 Å^3
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.59
• 极化表面积: 60.05 Å^2
• 可自由旋转的化学键: 6