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

• ChemBase编号: 432998
• 分子式: C21H20F3N5O2
• 平均质量: 431.4110096
• 单一同位素质量: 431.15690957
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)OC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H20F3N5O2/c1-29(10-9-18-25-16-8-7-15(30-2)11-17(16)26-18)12-19-27-20(28-31-19)13-3-5-14(6-4-13)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
• InChIKey: SQIZDIKJDPYMOJ-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-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 2-(5-methoxy-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: 12.764769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9379339
• LogD (pH = 7.4): 4.054099
• Log P: 4.3390737
• 摩尔折射率: 119.9413 cm^3
• 极化性: 41.938553 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.04
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6