[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 577390
• 分子式: C21H19ClF3N5O
• 平均质量: 449.8566696
• 单一同位素质量: 449.12302259
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H19ClF3N5O/c1-30(8-7-18-26-16-6-5-15(22)11-17(16)27-18)12-20-28-19(29-31-20)10-13-3-2-4-14(9-13)21(23,24)25/h2-6,9,11H,7-8,10,12H2,1H3,(H,26,27)
• InChIKey: DWJYIAYOAWRGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.334915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4913113
• LogD (pH = 7.4): 4.9592175
• Log P: 5.062124
• 摩尔折射率: 112.2181 cm^3
• 极化性: 42.425964 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.09
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7