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

• ChemBase编号: 453592
• 分子式: C20H18F3N5O
• 平均质量: 401.3850296
• 单一同位素质量: 401.14634488
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)cccc2)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H18F3N5O/c1-28(11-10-17-24-15-4-2-3-5-16(15)25-17)12-18-26-19(27-29-18)13-6-8-14(9-7-13)20(21,22)23/h2-9H,10-12H2,1H3,(H,24,25)
• InChIKey: IZNRBXBWXZHIGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.436566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3909693
• LogD (pH = 7.4): 4.277669
• Log P: 4.535158
• 摩尔折射率: 113.4781 cm^3
• 极化性: 39.39368 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6