[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 417816
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O/c1-13-7-17-18(8-14(13)2)27-20(26-17)11-30(3)12-21-28-19(29-31-21)10-15-5-4-6-16(9-15)22(23,24)25/h4-9H,10-12H2,1-3H3,(H,26,27)
• InChIKey: IRLCSTBLSRNXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.960373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.861174
• LogD (pH = 7.4): 5.2968574
• Log P: 5.306769
• 摩尔折射率: 112.7963 cm^3
• 极化性: 42.244053 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.68
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6