({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 833596
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O/c1-14-16-8-4-6-10-18(16)23-19(14)12-26(2)13-21-24-20(25-27-21)11-15-7-3-5-9-17(15)22/h3-10,23H,11-13H2,1-2H3
• InChIKey: SAJGQHWNQUBLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.766619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6889656
• LogD (pH = 7.4): 4.542156
• Log P: 4.577565
• 摩尔折射率: 104.7243 cm^3
• 极化性: 40.044914 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.62
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6