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

• ChemBase编号: 771121
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CCc1nc2c([nH]1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H22F3N5O2/c1-30(9-8-19-26-17-7-6-16(31-2)12-18(17)27-19)13-21-28-20(29-32-21)11-14-4-3-5-15(10-14)22(23,24)25/h3-7,10,12H,8-9,11,13H2,1-2H3,(H,26,27)
• InChIKey: SODQTOIKXAKBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-methoxy-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-methoxy-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-methoxy-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: 12.764768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.366868
• LogD (pH = 7.4): 4.162138
• Log P: 4.3018517
• 摩尔折射率: 113.8765 cm^3
• 极化性: 43.03826 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.21
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 7